REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jrk_1_B DATA FIRST_RESID 1 DATA SEQUENCE TENKRKSXEK LSVDGVISAL AFDQRGALKR XXAQHQTKEP TVEQIEELKS DATA SEQUENCE LVSEELTPFA SSILLDPEYG LPASRVRSEE AGLLLAYEKT GYDATTTSRL DATA SEQUENCE PDCLDVWSAK RIKEAGAEAV KFLLYYDIDG DQDVNEQKKA YIERIGSECR DATA SEQUENCE AEDIPFYLEI LTYDEKIADN ASPEFAKVKA HKVNEAXKVF SKERFGVDVL DATA SEQUENCE KVEVPVNXKF VEGFADGEVL FTKEEAAQAF RDQEASTDLP YIYLSAGVSA DATA SEQUENCE KLFQDTLVFA AESGAKFNGV LCGRATWAGS VKVYIEEGPQ AAREWLRTEG DATA SEQUENCE FKNIDELNKV LDKTASPWTE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.718 174.700 0.029 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 E N 1.793 122.010 120.200 0.029 0.000 2.017 2 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 2 E C 1.683 178.305 176.600 0.036 0.000 0.997 2 E CA 2.276 58.696 56.400 0.034 0.000 0.804 2 E CB -0.133 29.583 29.700 0.028 0.000 0.757 2 E HN 0.507 nan 8.360 nan 0.000 0.448 3 N N -0.145 118.573 118.700 0.029 0.000 2.244 3 N HA -0.075 4.665 4.740 -0.001 0.000 0.183 3 N C 1.402 176.930 175.510 0.030 0.000 1.016 3 N CA 0.928 53.995 53.050 0.029 0.000 0.866 3 N CB 0.072 38.572 38.487 0.022 0.000 0.980 3 N HN 0.075 nan 8.380 nan 0.000 0.430 4 K N 0.500 120.915 120.400 0.026 0.000 1.985 4 K HA -0.145 4.174 4.320 -0.001 0.000 0.210 4 K C 2.065 178.671 176.600 0.010 0.000 1.047 4 K CA 1.091 57.389 56.287 0.019 0.000 0.932 4 K CB -0.162 32.346 32.500 0.014 0.000 0.716 4 K HN 0.163 nan 8.250 nan 0.000 0.439 5 R N 1.849 122.363 120.500 0.023 0.000 2.091 5 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 5 R C 2.228 178.590 176.300 0.104 0.000 1.136 5 R CA 1.929 58.064 56.100 0.058 0.000 0.959 5 R CB -0.124 30.236 30.300 0.101 0.000 0.856 5 R HN 0.053 nan 8.270 nan 0.000 0.437 6 K N 0.485 120.934 120.400 0.081 0.000 2.057 6 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 6 K C 0.440 177.088 176.600 0.080 0.000 1.049 6 K CA 1.294 57.630 56.287 0.083 0.000 0.931 6 K CB -0.064 32.471 32.500 0.058 0.000 0.714 6 K HN 0.125 nan 8.250 nan 0.000 0.440 10 K N 0.953 121.439 120.400 0.144 0.000 2.439 10 K HA 0.095 4.415 4.320 -0.001 0.000 0.197 10 K C 1.569 178.228 176.600 0.099 0.000 1.041 10 K CA 0.730 57.076 56.287 0.097 0.000 0.970 10 K CB 0.263 32.801 32.500 0.064 0.000 0.773 10 K HN 0.103 nan 8.250 nan 0.000 0.479 11 L N 0.207 121.512 121.223 0.136 0.000 2.554 11 L HA 0.062 4.401 4.340 -0.001 0.000 0.225 11 L C 0.563 177.549 176.870 0.195 0.000 1.104 11 L CA -0.188 54.730 54.840 0.131 0.000 0.866 11 L CB 0.263 42.389 42.059 0.111 0.000 1.047 11 L HN 0.036 nan 8.230 nan 0.000 0.468 12 S N -1.563 114.284 115.700 0.245 0.000 2.704 12 S HA 0.763 5.233 4.470 -0.001 0.000 0.296 12 S C -0.653 174.039 174.600 0.153 0.000 1.138 12 S CA -0.766 57.593 58.200 0.264 0.000 0.875 12 S CB 2.620 66.120 63.200 0.499 0.000 1.151 12 S HN -0.211 nan 8.310 nan 0.000 0.500 13 V N 1.651 121.622 119.914 0.095 0.000 2.577 13 V HA 0.396 4.515 4.120 -0.001 0.000 0.303 13 V C -1.055 175.018 176.094 -0.034 0.000 1.042 13 V CA -0.625 61.696 62.300 0.035 0.000 0.872 13 V CB 1.335 33.185 31.823 0.045 0.000 0.998 13 V HN 1.078 nan 8.190 nan 0.000 0.423 14 D N 4.015 124.368 120.400 -0.079 0.000 2.701 14 D HA -0.212 4.427 4.640 -0.001 0.000 0.235 14 D C 1.305 177.436 176.300 -0.282 0.000 1.155 14 D CA 1.552 55.461 54.000 -0.152 0.000 0.649 14 D CB -0.987 39.748 40.800 -0.107 0.000 1.050 14 D HN 1.508 nan 8.370 nan 0.000 0.425 15 G N -2.041 106.491 108.800 -0.446 0.000 2.155 15 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.257 15 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.257 15 G C 0.303 174.859 174.900 -0.573 0.000 0.983 15 G CA 0.392 44.934 45.100 -0.930 0.000 0.676 15 G HN 0.609 nan 8.290 nan 0.000 0.528 16 V N 1.055 120.863 119.914 -0.178 0.000 2.495 16 V HA 0.584 4.704 4.120 -0.001 0.000 0.298 16 V C 0.541 176.727 176.094 0.154 0.000 1.031 16 V CA -0.873 61.424 62.300 -0.005 0.000 0.871 16 V CB 1.905 33.701 31.823 -0.045 0.000 0.988 16 V HN 0.270 nan 8.190 nan 0.000 0.432 17 I N 4.277 124.986 120.570 0.232 0.000 2.291 17 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 17 I C 0.417 176.658 176.117 0.207 0.000 1.064 17 I CA 0.278 61.729 61.300 0.252 0.000 1.269 17 I CB 1.188 39.365 38.000 0.295 0.000 1.418 17 I HN 0.697 nan 8.210 nan 0.000 0.485 18 S N 5.103 120.912 115.700 0.182 0.000 2.497 18 S HA 0.733 5.202 4.470 -0.001 0.000 0.176 18 S C -0.106 174.601 174.600 0.179 0.000 1.445 18 S CA -0.770 57.538 58.200 0.180 0.000 1.092 18 S CB 0.803 64.094 63.200 0.151 0.000 1.216 18 S HN 0.584 nan 8.310 nan 0.000 0.486 19 A N 3.422 126.356 122.820 0.189 0.000 2.325 19 A HA 0.749 5.068 4.320 -0.001 0.000 0.333 19 A C -0.302 177.384 177.584 0.170 0.000 1.155 19 A CA -0.840 51.296 52.037 0.165 0.000 0.814 19 A CB 0.874 19.964 19.000 0.151 0.000 1.206 19 A HN 0.753 nan 8.150 nan 0.000 0.482 20 L N 2.293 123.615 121.223 0.166 0.000 2.275 20 L HA 0.661 5.000 4.340 -0.001 0.000 0.288 20 L C 0.080 177.073 176.870 0.205 0.000 1.046 20 L CA -0.110 54.849 54.840 0.198 0.000 0.805 20 L CB 0.813 43.001 42.059 0.214 0.000 1.193 20 L HN 0.804 nan 8.230 nan 0.000 0.426 21 A N 5.482 128.446 122.820 0.239 0.000 2.260 21 A HA 0.570 4.889 4.320 -0.001 0.000 0.314 21 A C -0.769 177.078 177.584 0.437 0.000 1.257 21 A CA -0.347 51.843 52.037 0.255 0.000 0.871 21 A CB 0.355 19.461 19.000 0.177 0.000 1.166 21 A HN 0.631 nan 8.150 nan 0.000 0.522 22 F N 3.302 123.338 119.950 0.142 0.000 2.505 22 F HA 0.196 4.723 4.527 -0.001 0.000 0.383 22 F C 0.267 176.049 175.800 -0.031 0.000 1.509 22 F CA -1.410 56.604 58.000 0.024 0.000 1.101 22 F CB 0.886 39.727 39.000 -0.265 0.000 1.367 22 F HN 0.673 nan 8.300 nan 0.000 0.523 23 D N -0.802 119.751 120.400 0.254 0.000 2.340 23 D HA 0.031 4.670 4.640 -0.001 0.000 0.217 23 D C 0.184 176.563 176.300 0.132 0.000 1.081 23 D CA 0.120 54.182 54.000 0.103 0.000 0.842 23 D CB -0.098 40.731 40.800 0.049 0.000 0.934 23 D HN 0.218 nan 8.370 nan 0.000 0.511 24 Q N 0.485 120.449 119.800 0.274 0.000 2.330 24 Q HA 0.303 4.643 4.340 -0.001 0.000 0.279 24 Q C 0.789 176.865 176.000 0.126 0.000 1.024 24 Q CA 0.622 56.567 55.803 0.238 0.000 0.900 24 Q CB 1.303 30.266 28.738 0.376 0.000 1.221 24 Q HN 0.152 nan 8.270 nan 0.000 0.396 25 R N 0.708 121.256 120.500 0.080 0.000 3.199 25 R HA 0.191 4.530 4.340 -0.001 0.000 0.158 25 R C 1.893 178.196 176.300 0.006 0.000 1.302 25 R CA 0.392 56.499 56.100 0.011 0.000 1.139 25 R CB -0.545 29.813 30.300 0.098 0.000 1.304 25 R HN 0.762 nan 8.270 nan 0.000 0.483 26 G N 1.037 109.857 108.800 0.032 0.000 2.491 26 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 26 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 26 G C 1.497 176.410 174.900 0.021 0.000 1.180 26 G CA 1.219 46.327 45.100 0.013 0.000 0.774 26 G HN 0.412 nan 8.290 nan 0.000 0.562 27 A N 0.204 123.057 122.820 0.055 0.000 1.933 27 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 27 A C 2.376 180.019 177.584 0.099 0.000 1.175 27 A CA 1.784 53.863 52.037 0.070 0.000 0.628 27 A CB -0.406 18.650 19.000 0.094 0.000 0.814 27 A HN 0.500 nan 8.150 nan 0.000 0.444 28 L N -0.225 121.080 121.223 0.136 0.000 2.056 28 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 28 L C 2.161 179.070 176.870 0.065 0.000 1.078 28 L CA 2.184 57.120 54.840 0.158 0.000 0.749 28 L CB -0.494 41.666 42.059 0.169 0.000 0.901 28 L HN 0.328 nan 8.230 nan 0.000 0.433 29 K N -0.508 119.894 120.400 0.003 0.000 2.057 29 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 29 K C 1.101 177.697 176.600 -0.007 0.000 1.049 29 K CA 0.802 57.077 56.287 -0.021 0.000 0.931 29 K CB -0.200 32.274 32.500 -0.043 0.000 0.714 29 K HN 0.344 nan 8.250 nan 0.000 0.440 34 Q N -0.105 119.539 119.800 -0.260 0.000 2.364 34 Q HA -0.105 4.235 4.340 -0.001 0.000 0.209 34 Q C 0.713 176.402 176.000 -0.518 0.000 0.977 34 Q CA 1.315 56.850 55.803 -0.447 0.000 0.885 34 Q CB -0.094 28.229 28.738 -0.691 0.000 0.941 34 Q HN 0.835 nan 8.270 nan 0.000 0.464 35 H N -1.295 117.765 119.070 -0.016 0.000 3.058 35 H HA 0.201 4.757 4.556 -0.001 0.000 0.266 35 H C -0.030 175.279 175.328 -0.031 0.000 1.135 35 H CA 0.163 56.197 56.048 -0.024 0.000 1.174 35 H CB 0.653 30.399 29.762 -0.027 0.000 1.581 35 H HN 0.320 nan 8.280 nan 0.000 0.553 36 Q N -1.198 118.625 119.800 0.038 0.000 2.462 36 Q HA 0.405 4.744 4.340 -0.001 0.000 0.285 36 Q C -0.544 175.451 176.000 -0.008 0.000 1.035 36 Q CA -0.731 55.080 55.803 0.012 0.000 0.799 36 Q CB 1.663 30.404 28.738 0.006 0.000 1.452 36 Q HN -0.252 nan 8.270 nan 0.000 0.404 37 T N 0.214 114.762 114.554 -0.009 0.000 2.809 37 T HA -0.055 4.294 4.350 -0.001 0.000 0.260 37 T C 0.462 175.155 174.700 -0.012 0.000 1.039 37 T CA 1.447 63.540 62.100 -0.012 0.000 1.141 37 T CB -0.128 68.734 68.868 -0.010 0.000 0.869 37 T HN 0.595 nan 8.240 nan 0.000 0.437 38 K N 2.310 122.704 120.400 -0.010 0.000 2.276 38 K HA 0.149 4.468 4.320 -0.001 0.000 0.259 38 K C -0.035 176.561 176.600 -0.007 0.000 1.001 38 K CA -0.294 55.989 56.287 -0.008 0.000 0.927 38 K CB 0.732 33.228 32.500 -0.006 0.000 0.969 38 K HN 0.161 nan 8.250 nan 0.000 0.490 39 E N 1.955 122.152 120.200 -0.004 0.000 2.384 39 E HA 0.094 4.444 4.350 -0.001 0.000 0.266 39 E C -2.070 174.531 176.600 0.001 0.000 1.012 39 E CA -2.059 54.339 56.400 -0.003 0.000 0.901 39 E CB 0.513 30.213 29.700 -0.000 0.000 0.967 39 E HN 0.403 nan 8.360 nan 0.000 0.435 40 P HA -0.027 nan 4.420 nan 0.000 0.265 40 P C -0.750 176.553 177.300 0.004 0.000 1.193 40 P CA 0.116 63.218 63.100 0.003 0.000 0.765 40 P CB 0.645 32.339 31.700 -0.011 0.000 0.823 41 T N -1.259 113.306 114.554 0.018 0.000 2.944 41 T HA 0.230 4.580 4.350 -0.001 0.000 0.284 41 T C 1.248 175.970 174.700 0.038 0.000 1.010 41 T CA -0.756 61.364 62.100 0.033 0.000 1.025 41 T CB 0.548 69.441 68.868 0.040 0.000 1.079 41 T HN -0.006 nan 8.240 nan 0.000 0.516 42 V N 1.627 121.596 119.914 0.092 0.000 2.282 42 V HA -0.188 3.932 4.120 -0.001 0.000 0.249 42 V C 2.709 178.867 176.094 0.106 0.000 1.057 42 V CA 2.311 64.715 62.300 0.172 0.000 1.032 42 V CB -1.077 30.856 31.823 0.184 0.000 0.645 42 V HN 0.917 nan 8.190 nan 0.000 0.447 43 E N -0.274 119.970 120.200 0.074 0.000 2.085 43 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 43 E C 2.263 178.900 176.600 0.062 0.000 0.994 43 E CA 1.350 57.786 56.400 0.060 0.000 0.801 43 E CB -0.307 29.428 29.700 0.058 0.000 0.743 43 E HN 0.659 nan 8.360 nan 0.000 0.453 44 Q N -0.241 119.610 119.800 0.085 0.000 2.079 44 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 44 Q C 2.224 178.230 176.000 0.010 0.000 0.974 44 Q CA 1.058 56.965 55.803 0.174 0.000 0.840 44 Q CB -0.088 28.777 28.738 0.212 0.000 0.898 44 Q HN 0.320 nan 8.270 nan 0.000 0.430 45 I N 0.705 121.222 120.570 -0.087 0.000 2.202 45 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 45 I C 2.057 178.019 176.117 -0.260 0.000 1.091 45 I CA 1.225 62.373 61.300 -0.253 0.000 1.368 45 I CB -0.195 37.495 38.000 -0.517 0.000 1.058 45 I HN 0.188 nan 8.210 nan 0.000 0.410 46 E N 0.354 120.482 120.200 -0.120 0.000 2.118 46 E HA -0.295 4.054 4.350 -0.001 0.000 0.195 46 E C 2.014 178.512 176.600 -0.171 0.000 0.992 46 E CA 1.414 57.754 56.400 -0.101 0.000 0.804 46 E CB -0.071 29.626 29.700 -0.005 0.000 0.741 46 E HN 0.380 nan 8.360 nan 0.000 0.458 47 E N 1.283 121.383 120.200 -0.168 0.000 2.031 47 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 47 E C 1.989 178.365 176.600 -0.373 0.000 0.994 47 E CA 0.793 57.063 56.400 -0.216 0.000 0.800 47 E CB -0.265 29.347 29.700 -0.146 0.000 0.752 47 E HN 0.156 nan 8.360 nan 0.000 0.447 48 L N 0.261 121.155 121.223 -0.548 0.000 2.083 48 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 48 L C 2.140 178.827 176.870 -0.306 0.000 1.083 48 L CA 1.650 56.181 54.840 -0.514 0.000 0.752 48 L CB -0.255 41.536 42.059 -0.445 0.000 0.899 48 L HN 0.191 nan 8.230 nan 0.000 0.433 49 K N -0.817 119.298 120.400 -0.475 0.000 2.057 49 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 49 K C 2.111 178.543 176.600 -0.281 0.000 1.049 49 K CA 1.569 57.476 56.287 -0.634 0.000 0.931 49 K CB -0.061 31.955 32.500 -0.807 0.000 0.714 49 K HN 0.223 nan 8.250 nan 0.000 0.440 50 S N 1.449 117.022 115.700 -0.213 0.000 2.382 50 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 50 S C 1.918 176.477 174.600 -0.069 0.000 1.027 50 S CA 1.018 59.147 58.200 -0.118 0.000 0.991 50 S CB -0.199 62.943 63.200 -0.098 0.000 0.823 50 S HN 0.181 nan 8.310 nan 0.000 0.469 51 L N 0.857 122.032 121.223 -0.081 0.000 2.056 51 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 51 L C 2.359 179.255 176.870 0.043 0.000 1.078 51 L CA 0.861 55.689 54.840 -0.019 0.000 0.749 51 L CB -0.682 41.351 42.059 -0.044 0.000 0.901 51 L HN 0.191 nan 8.230 nan 0.000 0.433 52 V N -1.044 118.901 119.914 0.051 0.000 2.295 52 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 52 V C 2.706 178.869 176.094 0.116 0.000 1.049 52 V CA 2.042 64.415 62.300 0.121 0.000 1.024 52 V CB -0.351 31.555 31.823 0.138 0.000 0.648 52 V HN 0.451 nan 8.190 nan 0.000 0.447 53 S N -0.747 114.989 115.700 0.061 0.000 2.359 53 S HA -0.285 4.184 4.470 -0.001 0.000 0.224 53 S C 2.108 176.730 174.600 0.037 0.000 1.035 53 S CA 2.191 60.416 58.200 0.043 0.000 1.018 53 S CB -0.261 62.934 63.200 -0.009 0.000 0.876 53 S HN 0.725 nan 8.310 nan 0.000 0.448 54 E N -0.320 119.896 120.200 0.026 0.000 2.106 54 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 54 E C 1.862 178.485 176.600 0.037 0.000 0.984 54 E CA 1.087 57.498 56.400 0.018 0.000 0.806 54 E CB 0.008 29.716 29.700 0.013 0.000 0.750 54 E HN 0.442 nan 8.360 nan 0.000 0.458 55 E N -0.105 120.149 120.200 0.089 0.000 2.190 55 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 55 E C 2.041 178.784 176.600 0.240 0.000 0.978 55 E CA 0.486 56.975 56.400 0.149 0.000 0.839 55 E CB 0.308 30.116 29.700 0.180 0.000 0.787 55 E HN 0.359 nan 8.360 nan 0.000 0.473 56 L N 0.635 122.000 121.223 0.238 0.000 2.515 56 L HA 0.036 4.376 4.340 -0.001 0.000 0.223 56 L C 2.379 179.384 176.870 0.224 0.000 1.079 56 L CA 0.875 55.932 54.840 0.362 0.000 0.857 56 L CB -0.279 41.989 42.059 0.349 0.000 1.050 56 L HN 0.088 nan 8.230 nan 0.000 0.476 57 T N -2.254 112.351 114.554 0.085 0.000 2.849 57 T HA -0.069 4.281 4.350 -0.001 0.000 0.270 57 T C -0.666 173.963 174.700 -0.120 0.000 1.066 57 T CA 0.576 62.687 62.100 0.019 0.000 1.130 57 T CB -1.471 67.404 68.868 0.013 0.000 0.864 57 T HN 0.114 nan 8.240 nan 0.000 0.481 58 P HA 0.047 nan 4.420 nan 0.000 0.228 58 P C 0.298 177.207 177.300 -0.650 0.000 1.151 58 P CA 0.766 63.500 63.100 -0.610 0.000 0.770 58 P CB -0.353 30.764 31.700 -0.972 0.000 0.786 59 F N -2.237 117.789 119.950 0.127 0.000 2.683 59 F HA 0.480 5.007 4.527 -0.001 0.000 0.306 59 F C 0.934 176.804 175.800 0.116 0.000 1.102 59 F CA -0.644 57.440 58.000 0.141 0.000 1.244 59 F CB 0.278 39.401 39.000 0.206 0.000 1.029 59 F HN -0.226 nan 8.300 nan 0.000 0.545 60 A N 0.137 123.070 122.820 0.188 0.000 2.413 60 A HA 0.557 4.876 4.320 -0.001 0.000 0.307 60 A C 0.986 178.639 177.584 0.114 0.000 1.087 60 A CA -0.063 52.072 52.037 0.164 0.000 0.750 60 A CB 1.004 20.103 19.000 0.165 0.000 1.296 60 A HN 0.141 nan 8.150 nan 0.000 0.423 61 S N 0.304 116.076 115.700 0.120 0.000 2.461 61 S HA 0.186 4.655 4.470 -0.001 0.000 0.228 61 S C 0.744 175.397 174.600 0.090 0.000 1.005 61 S CA 1.005 59.267 58.200 0.104 0.000 0.942 61 S CB -0.570 62.705 63.200 0.126 0.000 0.776 61 S HN 1.990 nan 8.310 nan 0.000 0.514 62 S N -0.222 115.532 115.700 0.090 0.000 2.636 62 S HA 0.702 5.172 4.470 -0.001 0.000 0.268 62 S C -1.264 173.375 174.600 0.065 0.000 1.159 62 S CA -1.035 57.200 58.200 0.059 0.000 0.815 62 S CB 1.145 64.367 63.200 0.037 0.000 1.130 62 S HN 0.500 nan 8.310 nan 0.000 0.471 63 I N 0.914 121.508 120.570 0.041 0.000 2.582 63 I HA 0.679 4.848 4.170 -0.001 0.000 0.292 63 I C -1.867 174.263 176.117 0.021 0.000 1.066 63 I CA -1.367 59.967 61.300 0.057 0.000 1.053 63 I CB 1.762 39.801 38.000 0.064 0.000 1.241 63 I HN 0.819 nan 8.210 nan 0.000 0.421 64 L N 8.211 129.461 121.223 0.045 0.000 2.272 64 L HA 0.652 4.992 4.340 -0.001 0.000 0.289 64 L C -1.673 175.216 176.870 0.032 0.000 1.032 64 L CA 0.106 54.955 54.840 0.016 0.000 0.810 64 L CB 1.108 43.185 42.059 0.031 0.000 1.205 64 L HN 0.598 nan 8.230 nan 0.000 0.422 65 L N 3.677 124.884 121.223 -0.027 0.000 2.309 65 L HA 0.588 4.928 4.340 -0.001 0.000 0.261 65 L C -0.831 175.982 176.870 -0.095 0.000 1.021 65 L CA -0.979 53.821 54.840 -0.067 0.000 0.823 65 L CB 2.178 44.176 42.059 -0.102 0.000 1.366 65 L HN 0.684 nan 8.230 nan 0.000 0.423 66 D N 0.240 120.572 120.400 -0.113 0.000 2.193 66 D HA 0.238 4.878 4.640 -0.001 0.000 0.249 66 D C -2.387 173.782 176.300 -0.218 0.000 1.034 66 D CA -1.719 52.199 54.000 -0.137 0.000 0.902 66 D CB 2.235 43.001 40.800 -0.057 0.000 1.182 66 D HN 0.213 nan 8.370 nan 0.000 0.436 67 P HA 0.045 nan 4.420 nan 0.000 0.245 67 P C 0.800 177.920 177.300 -0.299 0.000 1.206 67 P CA 0.443 63.244 63.100 -0.498 0.000 0.781 67 P CB 0.574 31.510 31.700 -1.272 0.000 0.994 68 E N -0.690 119.349 120.200 -0.267 0.000 2.046 68 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 68 E C 0.934 177.252 176.600 -0.471 0.000 0.982 68 E CA 1.319 57.516 56.400 -0.338 0.000 0.800 68 E CB -0.226 29.214 29.700 -0.434 0.000 0.756 68 E HN 0.409 nan 8.360 nan 0.000 0.449 69 Y N -1.978 118.256 120.300 -0.110 0.000 2.432 69 Y HA 0.287 4.837 4.550 -0.001 0.000 0.252 69 Y C 1.948 177.744 175.900 -0.172 0.000 1.097 69 Y CA 0.014 58.037 58.100 -0.129 0.000 1.250 69 Y CB 0.974 39.337 38.460 -0.161 0.000 1.245 69 Y HN 0.014 nan 8.280 nan 0.000 0.522 70 G N -0.213 108.553 108.800 -0.056 0.000 3.088 70 G HA2 0.061 4.020 3.960 -0.001 0.000 0.217 70 G HA3 0.061 4.020 3.960 -0.001 0.000 0.217 70 G C 1.330 176.168 174.900 -0.104 0.000 1.159 70 G CA 0.075 45.097 45.100 -0.130 0.000 0.760 70 G HN 0.241 nan 8.290 nan 0.000 0.550 71 L N 0.589 121.770 121.223 -0.071 0.000 2.027 71 L HA -0.012 4.327 4.340 -0.001 0.000 0.206 71 L C -0.027 176.824 176.870 -0.033 0.000 1.074 71 L CA 1.109 55.925 54.840 -0.040 0.000 0.745 71 L CB -1.089 40.975 42.059 0.009 0.000 0.898 71 L HN 0.099 nan 8.230 nan 0.000 0.433 72 P HA -0.170 nan 4.420 nan 0.000 0.215 72 P C 1.505 178.775 177.300 -0.050 0.000 1.153 72 P CA 1.745 64.825 63.100 -0.034 0.000 0.853 72 P CB -0.016 31.665 31.700 -0.032 0.000 0.788 73 A N 0.280 123.053 122.820 -0.079 0.000 1.940 73 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 73 A C 2.398 179.945 177.584 -0.063 0.000 1.176 73 A CA 2.442 54.425 52.037 -0.090 0.000 0.631 73 A CB -1.714 17.194 19.000 -0.154 0.000 0.814 73 A HN 0.359 nan 8.150 nan 0.000 0.446 74 S N -0.296 115.369 115.700 -0.059 0.000 2.419 74 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 74 S C 1.859 176.443 174.600 -0.027 0.000 1.016 74 S CA 1.172 59.346 58.200 -0.042 0.000 0.974 74 S CB -0.425 62.748 63.200 -0.045 0.000 0.786 74 S HN 0.626 nan 8.310 nan 0.000 0.492 75 R N 0.761 121.246 120.500 -0.025 0.000 2.276 75 R HA 0.116 4.456 4.340 -0.001 0.000 0.203 75 R C 1.584 177.874 176.300 -0.017 0.000 1.017 75 R CA 1.034 57.125 56.100 -0.016 0.000 1.010 75 R CB -0.109 30.184 30.300 -0.012 0.000 0.900 75 R HN 0.599 nan 8.270 nan 0.000 0.469 76 V N -0.722 119.178 119.914 -0.022 0.000 3.483 76 V HA 0.167 4.286 4.120 -0.001 0.000 0.301 76 V C 0.667 176.750 176.094 -0.019 0.000 1.389 76 V CA -0.620 61.668 62.300 -0.019 0.000 1.101 76 V CB -0.620 31.192 31.823 -0.020 0.000 0.971 76 V HN 0.111 nan 8.190 nan 0.000 0.434 77 R N 0.905 121.394 120.500 -0.019 0.000 2.694 77 R HA 0.384 4.723 4.340 -0.001 0.000 0.268 77 R C 0.478 176.764 176.300 -0.023 0.000 1.061 77 R CA 0.532 56.623 56.100 -0.016 0.000 1.133 77 R CB 0.505 30.798 30.300 -0.011 0.000 1.020 77 R HN 0.325 nan 8.270 nan 0.000 0.475 78 S N 0.570 116.249 115.700 -0.035 0.000 2.563 78 S HA -0.041 4.428 4.470 -0.001 0.000 0.284 78 S C 1.054 175.635 174.600 -0.033 0.000 1.331 78 S CA -0.428 57.742 58.200 -0.051 0.000 1.047 78 S CB 0.671 63.816 63.200 -0.091 0.000 0.859 78 S HN 0.773 nan 8.310 nan 0.000 0.514 79 E N 2.769 122.951 120.200 -0.030 0.000 2.209 79 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 79 E C 1.485 178.079 176.600 -0.010 0.000 0.993 79 E CA 1.353 57.742 56.400 -0.017 0.000 0.819 79 E CB -0.114 29.577 29.700 -0.016 0.000 0.745 79 E HN 0.783 nan 8.360 nan 0.000 0.477 80 E N 0.152 120.343 120.200 -0.016 0.000 2.385 80 E HA 0.088 4.437 4.350 -0.001 0.000 0.194 80 E C -0.079 176.526 176.600 0.009 0.000 1.013 80 E CA 0.179 56.578 56.400 -0.003 0.000 0.866 80 E CB 0.295 29.990 29.700 -0.008 0.000 0.832 80 E HN 0.149 nan 8.360 nan 0.000 0.500 81 A N 0.384 123.205 122.820 0.002 0.000 2.320 81 A HA 0.617 4.937 4.320 -0.001 0.000 0.287 81 A C 0.701 178.295 177.584 0.016 0.000 1.181 81 A CA -0.021 52.026 52.037 0.016 0.000 0.831 81 A CB 0.532 19.539 19.000 0.012 0.000 1.102 81 A HN 0.237 nan 8.150 nan 0.000 0.513 82 G N 0.274 109.090 108.800 0.025 0.000 2.667 82 G HA2 0.455 4.415 3.960 -0.001 0.000 0.250 82 G HA3 0.455 4.415 3.960 -0.001 0.000 0.250 82 G C -0.548 174.348 174.900 -0.007 0.000 1.212 82 G CA -0.203 44.905 45.100 0.013 0.000 0.874 82 G HN 1.037 nan 8.290 nan 0.000 0.561 83 L N 0.064 121.271 121.223 -0.026 0.000 2.356 83 L HA 0.680 5.019 4.340 -0.001 0.000 0.277 83 L C -1.012 175.810 176.870 -0.081 0.000 0.996 83 L CA -0.697 54.117 54.840 -0.043 0.000 0.822 83 L CB 1.768 43.805 42.059 -0.036 0.000 1.256 83 L HN 0.320 nan 8.230 nan 0.000 0.413 84 L N 5.528 126.687 121.223 -0.106 0.000 2.325 84 L HA 0.618 4.957 4.340 -0.001 0.000 0.278 84 L C -0.652 176.154 176.870 -0.107 0.000 1.023 84 L CA -0.264 54.487 54.840 -0.149 0.000 0.811 84 L CB 1.624 43.544 42.059 -0.232 0.000 1.249 84 L HN 0.489 nan 8.230 nan 0.000 0.431 85 L N 2.036 123.196 121.223 -0.105 0.000 2.365 85 L HA 0.787 5.126 4.340 -0.001 0.000 0.273 85 L C 0.022 176.843 176.870 -0.082 0.000 1.000 85 L CA -0.879 53.886 54.840 -0.126 0.000 0.819 85 L CB 1.962 43.903 42.059 -0.196 0.000 1.284 85 L HN 0.767 nan 8.230 nan 0.000 0.418 86 A N 1.483 124.253 122.820 -0.082 0.000 2.388 86 A HA 0.201 4.521 4.320 -0.001 0.000 0.257 86 A C -0.273 177.330 177.584 0.033 0.000 1.095 86 A CA 0.114 52.144 52.037 -0.013 0.000 0.791 86 A CB 0.301 19.278 19.000 -0.038 0.000 1.029 86 A HN 0.730 nan 8.150 nan 0.000 0.489 87 Y N 0.721 121.019 120.300 -0.003 0.000 2.444 87 Y HA 0.139 4.688 4.550 -0.001 0.000 0.252 87 Y C 0.803 176.785 175.900 0.138 0.000 1.091 87 Y CA 0.342 58.508 58.100 0.110 0.000 1.276 87 Y CB 0.379 39.028 38.460 0.315 0.000 1.170 87 Y HN 0.752 nan 8.280 nan 0.000 0.517 88 E N 1.598 121.772 120.200 -0.044 0.000 2.283 88 E HA 0.191 4.541 4.350 -0.001 0.000 0.271 88 E C -0.860 175.684 176.600 -0.093 0.000 1.031 88 E CA -0.590 55.651 56.400 -0.266 0.000 0.868 88 E CB 1.439 30.581 29.700 -0.931 0.000 1.094 88 E HN 0.130 nan 8.360 nan 0.000 0.401 89 K N 0.839 121.223 120.400 -0.026 0.000 2.355 89 K HA 0.082 4.401 4.320 -0.001 0.000 0.270 89 K C 0.346 176.945 176.600 -0.002 0.000 1.003 89 K CA 0.013 56.306 56.287 0.010 0.000 0.957 89 K CB 0.560 33.084 32.500 0.040 0.000 0.939 89 K HN 0.515 nan 8.250 nan 0.000 0.482 90 T N 1.140 115.708 114.554 0.025 0.000 2.913 90 T HA 0.377 4.726 4.350 -0.001 0.000 0.297 90 T C 0.539 175.277 174.700 0.063 0.000 1.029 90 T CA 0.802 62.928 62.100 0.043 0.000 1.104 90 T CB 0.328 69.228 68.868 0.054 0.000 0.964 90 T HN 0.805 nan 8.240 nan 0.000 0.532 91 G N 2.381 111.253 108.800 0.119 0.000 2.598 91 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.244 91 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.244 91 G C -0.868 174.134 174.900 0.170 0.000 1.302 91 G CA 0.479 45.634 45.100 0.092 0.000 0.903 91 G HN 1.847 nan 8.290 nan 0.000 0.575 92 Y N -2.684 117.558 120.300 -0.097 0.000 2.687 92 Y HA 0.617 5.167 4.550 -0.001 0.000 0.338 92 Y C -1.072 174.727 175.900 -0.169 0.000 1.189 92 Y CA -0.766 57.225 58.100 -0.182 0.000 1.097 92 Y CB 0.878 39.066 38.460 -0.453 0.000 1.342 92 Y HN 0.705 nan 8.280 nan 0.000 0.461 93 D N 1.649 122.050 120.400 0.002 0.000 2.336 93 D HA 0.424 5.063 4.640 -0.001 0.000 0.249 93 D C 0.704 177.020 176.300 0.026 0.000 1.213 93 D CA 0.498 54.469 54.000 -0.049 0.000 0.870 93 D CB 1.756 42.546 40.800 -0.017 0.000 1.076 93 D HN 0.880 nan 8.370 nan 0.000 0.483 94 A N 2.908 125.680 122.820 -0.081 0.000 2.167 94 A HA -0.070 4.249 4.320 -0.001 0.000 0.214 94 A C 1.853 179.449 177.584 0.020 0.000 1.151 94 A CA 1.372 53.424 52.037 0.025 0.000 0.735 94 A CB -0.403 18.553 19.000 -0.074 0.000 0.802 94 A HN 0.634 nan 8.150 nan 0.000 0.467 95 T N -2.630 111.920 114.554 -0.006 0.000 3.081 95 T HA 0.125 4.475 4.350 -0.001 0.000 0.255 95 T C 0.851 175.556 174.700 0.008 0.000 1.113 95 T CA 0.919 63.017 62.100 -0.002 0.000 1.082 95 T CB -0.634 68.226 68.868 -0.013 0.000 0.939 95 T HN 0.516 nan 8.240 nan 0.000 0.506 96 T N -0.763 113.799 114.554 0.013 0.000 2.932 96 T HA 0.518 4.868 4.350 -0.001 0.000 0.289 96 T C 1.134 175.849 174.700 0.024 0.000 1.039 96 T CA -0.060 62.051 62.100 0.018 0.000 1.024 96 T CB 1.815 70.692 68.868 0.014 0.000 1.090 96 T HN 0.133 nan 8.240 nan 0.000 0.496 97 T N -1.905 112.674 114.554 0.042 0.000 3.057 97 T HA 0.041 4.391 4.350 -0.001 0.000 0.254 97 T C 2.028 176.805 174.700 0.129 0.000 1.094 97 T CA 0.665 62.819 62.100 0.090 0.000 1.088 97 T CB -0.544 68.374 68.868 0.085 0.000 0.934 97 T HN 0.704 nan 8.240 nan 0.000 0.497 98 S N 1.812 117.554 115.700 0.070 0.000 2.414 98 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 98 S C 1.078 175.723 174.600 0.075 0.000 1.022 98 S CA -0.190 58.062 58.200 0.087 0.000 0.958 98 S CB -0.682 62.549 63.200 0.052 0.000 0.797 98 S HN 0.565 nan 8.310 nan 0.000 0.493 99 R N 1.065 121.543 120.500 -0.037 0.000 3.158 99 R HA -0.111 4.229 4.340 -0.001 0.000 0.244 99 R C -0.972 175.348 176.300 0.033 0.000 0.900 99 R CA 0.359 56.390 56.100 -0.115 0.000 0.618 99 R CB -2.219 27.775 30.300 -0.511 0.000 1.061 99 R HN 0.524 nan 8.270 nan 0.000 0.471 100 L N 2.430 123.672 121.223 0.032 0.000 2.416 100 L HA 0.237 4.576 4.340 -0.001 0.000 0.272 100 L C -0.910 175.957 176.870 -0.005 0.000 1.161 100 L CA -1.606 53.244 54.840 0.017 0.000 0.845 100 L CB 0.184 42.231 42.059 -0.020 0.000 1.119 100 L HN 0.051 nan 8.230 nan 0.000 0.464 101 P HA 0.202 nan 4.420 nan 0.000 0.274 101 P C -1.303 175.852 177.300 -0.243 0.000 1.231 101 P CA -0.265 62.840 63.100 0.008 0.000 0.790 101 P CB 1.389 33.208 31.700 0.198 0.000 0.951 102 D N 0.669 121.102 120.400 0.055 0.000 2.738 102 D HA 0.170 4.809 4.640 -0.001 0.000 0.218 102 D C -0.887 175.562 176.300 0.247 0.000 1.345 102 D CA -0.251 53.788 54.000 0.065 0.000 0.943 102 D CB 0.636 41.452 40.800 0.026 0.000 1.514 102 D HN 0.240 nan 8.370 nan 0.000 0.585 103 C N 3.155 122.643 119.300 0.314 0.000 2.689 103 C HA 0.319 4.778 4.460 -0.001 0.000 0.409 103 C C 0.926 175.992 174.990 0.127 0.000 1.293 103 C CA -0.694 58.378 59.018 0.089 0.000 2.136 103 C CB -0.344 27.232 27.740 -0.274 0.000 2.719 103 C HN 0.526 nan 8.230 nan 0.000 0.644 104 L N 3.317 124.645 121.223 0.175 0.000 2.578 104 L HA -0.031 4.309 4.340 -0.001 0.000 0.279 104 L C 1.350 178.407 176.870 0.312 0.000 1.227 104 L CA 0.285 55.283 54.840 0.262 0.000 0.900 104 L CB 0.209 42.463 42.059 0.325 0.000 1.144 104 L HN 0.697 nan 8.230 nan 0.000 0.496 105 D N 1.965 122.499 120.400 0.223 0.000 2.149 105 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 105 D C 1.596 177.977 176.300 0.135 0.000 0.990 105 D CA 1.418 55.513 54.000 0.159 0.000 0.839 105 D CB 0.169 41.031 40.800 0.103 0.000 0.948 105 D HN 0.488 nan 8.370 nan 0.000 0.460 106 V N -3.356 116.639 119.914 0.135 0.000 3.177 106 V HA 0.331 4.451 4.120 -0.001 0.000 0.342 106 V C -0.364 175.546 176.094 -0.307 0.000 1.379 106 V CA -0.757 61.493 62.300 -0.082 0.000 1.191 106 V CB -0.932 30.788 31.823 -0.173 0.000 1.167 106 V HN -0.075 nan 8.190 nan 0.000 0.471 107 W N 0.469 121.848 121.300 0.133 0.000 2.719 107 W HA 0.788 5.448 4.660 -0.001 0.000 0.352 107 W C 0.310 176.968 176.519 0.232 0.000 1.085 107 W CA 0.074 57.516 57.345 0.161 0.000 1.187 107 W CB 2.093 31.684 29.460 0.218 0.000 1.417 107 W HN 0.228 nan 8.180 nan 0.000 0.557 108 S N -0.157 115.712 115.700 0.281 0.000 2.607 108 S HA 0.688 5.158 4.470 -0.001 0.000 0.273 108 S C 0.306 174.791 174.600 -0.191 0.000 1.148 108 S CA -0.310 57.959 58.200 0.113 0.000 0.833 108 S CB 1.336 64.571 63.200 0.058 0.000 1.130 108 S HN 0.782 nan 8.310 nan 0.000 0.470 109 A N 1.497 124.126 122.820 -0.317 0.000 1.917 109 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 109 A C 2.042 179.547 177.584 -0.131 0.000 1.182 109 A CA 2.121 53.973 52.037 -0.309 0.000 0.633 109 A CB -1.034 17.832 19.000 -0.224 0.000 0.819 109 A HN 0.923 nan 8.150 nan 0.000 0.448 110 K N -0.456 119.899 120.400 -0.076 0.000 2.009 110 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 110 K C 2.265 178.855 176.600 -0.016 0.000 1.049 110 K CA 1.740 58.002 56.287 -0.041 0.000 0.929 110 K CB -0.196 32.282 32.500 -0.038 0.000 0.714 110 K HN 0.464 nan 8.250 nan 0.000 0.440 111 R N 0.294 120.792 120.500 -0.005 0.000 2.115 111 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 111 R C 2.369 178.807 176.300 0.231 0.000 1.111 111 R CA 1.340 57.453 56.100 0.022 0.000 0.976 111 R CB -0.247 29.957 30.300 -0.161 0.000 0.870 111 R HN 0.288 nan 8.270 nan 0.000 0.445 112 I N 0.941 121.644 120.570 0.221 0.000 2.179 112 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 112 I C 2.537 178.691 176.117 0.062 0.000 1.088 112 I CA 1.340 62.726 61.300 0.143 0.000 1.357 112 I CB -0.229 37.726 38.000 -0.076 0.000 1.051 112 I HN 0.141 nan 8.210 nan 0.000 0.409 113 K N 1.352 121.763 120.400 0.019 0.000 2.097 113 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 113 K C 1.887 178.503 176.600 0.026 0.000 1.049 113 K CA 1.556 57.849 56.287 0.009 0.000 0.933 113 K CB -0.020 32.475 32.500 -0.007 0.000 0.717 113 K HN 0.298 nan 8.250 nan 0.000 0.442 114 E N -0.177 120.045 120.200 0.037 0.000 2.153 114 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 114 E C 1.580 178.212 176.600 0.055 0.000 0.988 114 E CA 0.927 57.345 56.400 0.031 0.000 0.811 114 E CB -0.061 29.644 29.700 0.009 0.000 0.746 114 E HN 0.453 nan 8.360 nan 0.000 0.466 115 A N 0.219 123.105 122.820 0.109 0.000 2.252 115 A HA 0.215 4.534 4.320 -0.001 0.000 0.207 115 A C 1.628 179.245 177.584 0.056 0.000 1.194 115 A CA 0.827 52.937 52.037 0.122 0.000 0.809 115 A CB -0.406 18.738 19.000 0.239 0.000 0.814 115 A HN 0.340 nan 8.150 nan 0.000 0.482 116 G N -2.266 106.554 108.800 0.034 0.000 2.141 116 G HA2 0.103 4.063 3.960 -0.001 0.000 0.231 116 G HA3 0.103 4.063 3.960 -0.001 0.000 0.231 116 G C 0.417 175.317 174.900 -0.001 0.000 0.984 116 G CA 0.235 45.343 45.100 0.013 0.000 0.660 116 G HN 1.561 nan 8.290 nan 0.000 0.525 117 A N -0.407 122.409 122.820 -0.007 0.000 2.386 117 A HA 0.715 5.035 4.320 -0.001 0.000 0.248 117 A C 0.871 178.442 177.584 -0.022 0.000 1.082 117 A CA 0.896 52.916 52.037 -0.029 0.000 0.789 117 A CB 0.437 19.408 19.000 -0.048 0.000 1.025 117 A HN 0.363 nan 8.150 nan 0.000 0.490 118 E N -0.505 119.676 120.200 -0.032 0.000 2.498 118 E HA 0.452 4.801 4.350 -0.001 0.000 0.203 118 E C -0.020 176.563 176.600 -0.027 0.000 1.013 118 E CA 0.814 57.203 56.400 -0.019 0.000 0.927 118 E CB 0.814 30.508 29.700 -0.010 0.000 1.012 118 E HN 0.823 nan 8.360 nan 0.000 0.482 119 A N -0.224 122.559 122.820 -0.062 0.000 2.604 119 A HA 0.549 4.869 4.320 -0.001 0.000 0.295 119 A C -1.343 176.218 177.584 -0.037 0.000 1.067 119 A CA -0.656 51.348 52.037 -0.055 0.000 0.683 119 A CB 1.388 20.229 19.000 -0.265 0.000 1.281 119 A HN -0.036 nan 8.150 nan 0.000 0.407 120 V N 2.514 122.469 119.914 0.068 0.000 2.394 120 V HA 0.455 4.574 4.120 -0.001 0.000 0.282 120 V C 0.207 176.464 176.094 0.272 0.000 1.031 120 V CA -0.450 61.916 62.300 0.109 0.000 0.881 120 V CB 1.527 33.397 31.823 0.078 0.000 0.982 120 V HN 0.786 nan 8.190 nan 0.000 0.451 121 K N 4.585 125.121 120.400 0.227 0.000 2.244 121 K HA 0.524 4.844 4.320 -0.001 0.000 0.260 121 K C -1.875 174.968 176.600 0.405 0.000 0.951 121 K CA -0.500 55.959 56.287 0.287 0.000 0.826 121 K CB 1.653 34.222 32.500 0.116 0.000 1.108 121 K HN 0.549 nan 8.250 nan 0.000 0.433 122 F N 4.802 124.947 119.950 0.325 0.000 2.547 122 F HA 0.379 4.905 4.527 -0.001 0.000 0.316 122 F C -1.370 174.501 175.800 0.117 0.000 1.121 122 F CA -0.942 57.223 58.000 0.275 0.000 0.911 122 F CB 1.282 40.533 39.000 0.417 0.000 1.179 122 F HN 0.373 nan 8.300 nan 0.000 0.443 123 L N 7.680 128.582 121.223 -0.535 0.000 2.272 123 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 123 L C -1.683 174.948 176.870 -0.397 0.000 1.032 123 L CA -0.966 53.639 54.840 -0.391 0.000 0.810 123 L CB 1.242 43.064 42.059 -0.395 0.000 1.205 123 L HN 0.683 nan 8.230 nan 0.000 0.422 124 L N 5.416 126.539 121.223 -0.167 0.000 2.322 124 L HA 0.443 4.783 4.340 -0.001 0.000 0.281 124 L C -1.213 175.558 176.870 -0.165 0.000 1.014 124 L CA -0.103 54.711 54.840 -0.044 0.000 0.815 124 L CB 1.461 43.506 42.059 -0.023 0.000 1.247 124 L HN 0.367 nan 8.230 nan 0.000 0.421 125 Y N 4.937 125.273 120.300 0.061 0.000 2.336 125 Y HA 0.396 4.946 4.550 -0.001 0.000 0.335 125 Y C -0.878 175.247 175.900 0.375 0.000 1.046 125 Y CA 0.349 58.510 58.100 0.102 0.000 1.198 125 Y CB 0.894 39.223 38.460 -0.218 0.000 1.182 125 Y HN 0.523 nan 8.280 nan 0.000 0.502 126 Y N 2.760 123.305 120.300 0.407 0.000 2.361 126 Y HA 0.240 4.790 4.550 -0.001 0.000 0.328 126 Y C -1.331 174.627 175.900 0.096 0.000 1.044 126 Y CA -1.490 56.769 58.100 0.266 0.000 1.085 126 Y CB 1.274 39.837 38.460 0.173 0.000 1.194 126 Y HN 0.567 nan 8.280 nan 0.000 0.438 127 D N 5.469 125.585 120.400 -0.474 0.000 2.454 127 D HA 0.111 4.750 4.640 -0.001 0.000 0.225 127 D C 0.774 176.768 176.300 -0.511 0.000 1.081 127 D CA -0.200 53.469 54.000 -0.553 0.000 0.864 127 D CB 0.990 41.256 40.800 -0.890 0.000 1.040 127 D HN 0.682 nan 8.370 nan 0.000 0.517 128 I N 2.910 123.333 120.570 -0.244 0.000 2.399 128 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 128 I C 0.913 176.966 176.117 -0.106 0.000 1.146 128 I CA 1.538 62.766 61.300 -0.121 0.000 1.412 128 I CB 0.251 38.239 38.000 -0.020 0.000 1.076 128 I HN 0.335 nan 8.210 nan 0.000 0.432 129 D N 0.403 120.745 120.400 -0.097 0.000 2.349 129 D HA 0.170 4.809 4.640 -0.001 0.000 0.214 129 D C 1.040 177.281 176.300 -0.098 0.000 1.063 129 D CA 0.545 54.518 54.000 -0.045 0.000 0.847 129 D CB -0.009 40.792 40.800 0.002 0.000 0.933 129 D HN 0.431 nan 8.370 nan 0.000 0.513 130 G N 0.394 109.087 108.800 -0.178 0.000 2.508 130 G HA2 0.061 4.021 3.960 -0.001 0.000 0.278 130 G HA3 0.061 4.021 3.960 -0.001 0.000 0.278 130 G C -0.425 174.413 174.900 -0.103 0.000 1.389 130 G CA -0.510 44.492 45.100 -0.163 0.000 1.050 130 G HN -0.027 nan 8.290 nan 0.000 0.522 131 D N -0.940 119.417 120.400 -0.071 0.000 2.520 131 D HA 0.019 4.659 4.640 -0.001 0.000 0.243 131 D C 1.619 177.903 176.300 -0.026 0.000 1.160 131 D CA 0.383 54.363 54.000 -0.033 0.000 0.877 131 D CB 0.672 41.465 40.800 -0.010 0.000 1.150 131 D HN 0.380 nan 8.370 nan 0.000 0.494 132 Q N 2.169 121.964 119.800 -0.008 0.000 2.170 132 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 132 Q C 0.951 176.972 176.000 0.035 0.000 0.976 132 Q CA 1.101 56.910 55.803 0.011 0.000 0.858 132 Q CB 0.213 28.961 28.738 0.016 0.000 0.907 132 Q HN 0.640 nan 8.270 nan 0.000 0.433 133 D N -0.199 120.220 120.400 0.033 0.000 2.149 133 D HA -0.101 4.539 4.640 -0.001 0.000 0.201 133 D C 2.003 178.340 176.300 0.061 0.000 0.972 133 D CA 0.739 54.767 54.000 0.047 0.000 0.835 133 D CB -0.060 40.762 40.800 0.038 0.000 0.966 133 D HN 0.047 nan 8.370 nan 0.000 0.476 134 V N 2.017 121.960 119.914 0.048 0.000 2.287 134 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 134 V C 2.086 178.240 176.094 0.100 0.000 1.053 134 V CA 1.622 63.959 62.300 0.061 0.000 1.027 134 V CB -0.476 31.370 31.823 0.039 0.000 0.646 134 V HN 0.137 nan 8.190 nan 0.000 0.447 135 N N -0.381 118.366 118.700 0.079 0.000 2.166 135 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 135 N C 1.858 177.513 175.510 0.243 0.000 1.019 135 N CA 1.000 54.149 53.050 0.166 0.000 0.856 135 N CB -0.343 38.178 38.487 0.057 0.000 0.993 135 N HN 0.424 nan 8.380 nan 0.000 0.426 136 E N 1.115 121.414 120.200 0.165 0.000 2.058 136 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 136 E C 1.895 178.609 176.600 0.190 0.000 0.997 136 E CA 0.810 57.309 56.400 0.165 0.000 0.801 136 E CB -0.309 29.459 29.700 0.113 0.000 0.746 136 E HN 0.533 nan 8.360 nan 0.000 0.450 137 Q N 0.768 120.668 119.800 0.167 0.000 2.096 137 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 137 Q C 1.950 178.091 176.000 0.235 0.000 0.982 137 Q CA 1.731 57.636 55.803 0.170 0.000 0.850 137 Q CB 0.067 28.875 28.738 0.117 0.000 0.901 137 Q HN 0.114 nan 8.270 nan 0.000 0.422 138 K N 0.180 120.744 120.400 0.273 0.000 2.025 138 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 138 K C 2.177 179.031 176.600 0.424 0.000 1.049 138 K CA 1.520 58.020 56.287 0.354 0.000 0.933 138 K CB -0.009 32.770 32.500 0.465 0.000 0.714 138 K HN 0.123 nan 8.250 nan 0.000 0.438 139 K N 0.540 121.201 120.400 0.434 0.000 2.063 139 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 139 K C 2.209 179.111 176.600 0.503 0.000 1.048 139 K CA 1.378 57.965 56.287 0.499 0.000 0.928 139 K CB -0.166 32.585 32.500 0.419 0.000 0.713 139 K HN 0.145 nan 8.250 nan 0.000 0.442 140 A N 0.408 123.431 122.820 0.337 0.000 1.902 140 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 140 A C 2.012 179.731 177.584 0.226 0.000 1.181 140 A CA 1.189 53.371 52.037 0.241 0.000 0.623 140 A CB -0.761 18.349 19.000 0.184 0.000 0.818 140 A HN 0.382 nan 8.150 nan 0.000 0.443 141 Y N 0.170 120.545 120.300 0.125 0.000 2.181 141 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 141 Y C 2.138 178.029 175.900 -0.014 0.000 1.146 141 Y CA 1.598 59.717 58.100 0.030 0.000 1.164 141 Y CB 0.043 38.514 38.460 0.018 0.000 0.982 141 Y HN 0.245 nan 8.280 nan 0.000 0.515 142 I N 0.357 121.057 120.570 0.217 0.000 2.252 142 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 142 I C 2.132 178.410 176.117 0.269 0.000 1.102 142 I CA 1.376 62.808 61.300 0.220 0.000 1.385 142 I CB -1.458 36.747 38.000 0.342 0.000 1.064 142 I HN 0.324 nan 8.210 nan 0.000 0.414 143 E N 0.694 121.109 120.200 0.359 0.000 2.086 143 E HA -0.270 4.080 4.350 -0.001 0.000 0.200 143 E C 2.336 178.939 176.600 0.006 0.000 1.012 143 E CA 1.652 58.153 56.400 0.169 0.000 0.812 143 E CB -0.147 29.599 29.700 0.076 0.000 0.743 143 E HN 0.475 nan 8.360 nan 0.000 0.453 144 R N 0.193 120.644 120.500 -0.081 0.000 2.073 144 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 144 R C 2.469 178.627 176.300 -0.237 0.000 1.134 144 R CA 1.349 57.345 56.100 -0.174 0.000 0.952 144 R CB -0.396 29.744 30.300 -0.267 0.000 0.850 144 R HN 0.217 nan 8.270 nan 0.000 0.433 145 I N 0.223 120.579 120.570 -0.357 0.000 2.179 145 I HA -0.174 3.996 4.170 -0.001 0.000 0.242 145 I C 2.620 178.389 176.117 -0.581 0.000 1.088 145 I CA 1.514 62.522 61.300 -0.487 0.000 1.357 145 I CB -0.763 36.819 38.000 -0.698 0.000 1.051 145 I HN 0.316 nan 8.210 nan 0.000 0.409 146 G N 0.094 108.634 108.800 -0.433 0.000 2.442 146 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 146 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 146 G C 1.763 176.617 174.900 -0.077 0.000 1.141 146 G CA 1.109 46.126 45.100 -0.139 0.000 0.763 146 G HN 0.372 nan 8.290 nan 0.000 0.554 147 S N 0.344 115.996 115.700 -0.081 0.000 2.368 147 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 147 S C 2.123 176.676 174.600 -0.079 0.000 1.029 147 S CA 1.265 59.428 58.200 -0.062 0.000 0.988 147 S CB -0.220 62.945 63.200 -0.058 0.000 0.838 147 S HN 0.566 nan 8.310 nan 0.000 0.462 148 E N 0.234 120.364 120.200 -0.117 0.000 2.058 148 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 148 E C 2.281 178.822 176.600 -0.099 0.000 0.997 148 E CA 1.445 57.783 56.400 -0.102 0.000 0.801 148 E CB -0.273 29.360 29.700 -0.111 0.000 0.746 148 E HN 0.489 nan 8.360 nan 0.000 0.450 149 C N 0.480 119.697 119.300 -0.138 0.000 2.425 149 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 149 C C 2.669 177.645 174.990 -0.022 0.000 1.280 149 C CA 0.431 59.398 59.018 -0.084 0.000 1.744 149 C CB -0.926 26.762 27.740 -0.088 0.000 1.989 149 C HN 0.401 nan 8.230 nan 0.000 0.491 150 R N 1.200 121.690 120.500 -0.016 0.000 2.081 150 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 150 R C 2.240 178.535 176.300 -0.007 0.000 1.131 150 R CA 1.771 57.874 56.100 0.004 0.000 0.960 150 R CB -0.399 29.905 30.300 0.007 0.000 0.856 150 R HN 0.482 nan 8.270 nan 0.000 0.436 151 A N 0.906 123.713 122.820 -0.021 0.000 1.930 151 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 151 A C 1.664 179.236 177.584 -0.019 0.000 1.175 151 A CA 1.284 53.309 52.037 -0.020 0.000 0.627 151 A CB -0.161 18.822 19.000 -0.028 0.000 0.815 151 A HN 0.325 nan 8.150 nan 0.000 0.443 152 E N -0.564 119.621 120.200 -0.025 0.000 2.478 152 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 152 E C -0.311 176.283 176.600 -0.009 0.000 1.045 152 E CA 0.402 56.789 56.400 -0.022 0.000 0.868 152 E CB -0.139 29.539 29.700 -0.037 0.000 0.885 152 E HN 0.483 nan 8.360 nan 0.000 0.505 153 D N 0.414 120.813 120.400 -0.001 0.000 2.699 153 D HA -0.207 4.433 4.640 -0.001 0.000 0.239 153 D C -0.723 175.587 176.300 0.017 0.000 1.136 153 D CA 0.427 54.433 54.000 0.010 0.000 0.668 153 D CB -1.304 39.501 40.800 0.009 0.000 1.060 153 D HN 0.298 nan 8.370 nan 0.000 0.429 154 I N -0.428 120.156 120.570 0.024 0.000 2.582 154 I HA 0.444 4.614 4.170 -0.001 0.000 0.292 154 I C -2.417 173.750 176.117 0.084 0.000 1.066 154 I CA -2.368 58.954 61.300 0.037 0.000 1.053 154 I CB 2.088 40.096 38.000 0.013 0.000 1.241 154 I HN -0.263 nan 8.210 nan 0.000 0.421 155 P HA 0.018 nan 4.420 nan 0.000 0.266 155 P C -1.322 176.181 177.300 0.338 0.000 1.195 155 P CA 0.185 63.401 63.100 0.193 0.000 0.768 155 P CB 0.175 32.007 31.700 0.220 0.000 0.838 156 F N 4.591 124.632 119.950 0.152 0.000 2.375 156 F HA 0.392 4.918 4.527 -0.001 0.000 0.361 156 F C -1.307 174.625 175.800 0.221 0.000 1.117 156 F CA -1.569 56.536 58.000 0.176 0.000 1.037 156 F CB 0.053 39.116 39.000 0.106 0.000 1.192 156 F HN 0.206 nan 8.300 nan 0.000 0.452 157 Y N 6.779 127.128 120.300 0.080 0.000 2.367 157 Y HA 0.431 4.980 4.550 -0.001 0.000 0.342 157 Y C -0.480 175.271 175.900 -0.248 0.000 0.979 157 Y CA -0.915 57.117 58.100 -0.114 0.000 1.161 157 Y CB 1.283 39.746 38.460 0.006 0.000 1.155 157 Y HN 0.532 nan 8.280 nan 0.000 0.503 158 L N 4.730 125.717 121.223 -0.394 0.000 2.265 158 L HA 0.406 4.745 4.340 -0.001 0.000 0.289 158 L C -0.171 176.610 176.870 -0.149 0.000 1.033 158 L CA -0.458 54.176 54.840 -0.343 0.000 0.814 158 L CB 0.913 42.612 42.059 -0.600 0.000 1.203 158 L HN 0.626 nan 8.230 nan 0.000 0.423 159 E N 5.477 125.647 120.200 -0.050 0.000 2.200 159 E HA 0.379 4.729 4.350 -0.001 0.000 0.283 159 E C -1.158 175.367 176.600 -0.124 0.000 1.015 159 E CA -0.450 55.918 56.400 -0.054 0.000 0.819 159 E CB 0.819 30.499 29.700 -0.033 0.000 1.081 159 E HN 0.681 nan 8.360 nan 0.000 0.397 160 I N 5.874 126.376 120.570 -0.113 0.000 2.362 160 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 160 I C -0.503 175.576 176.117 -0.063 0.000 0.994 160 I CA -0.688 60.537 61.300 -0.124 0.000 1.158 160 I CB 1.182 39.113 38.000 -0.116 0.000 1.315 160 I HN 0.431 nan 8.210 nan 0.000 0.451 161 L N 6.165 127.326 121.223 -0.102 0.000 2.313 161 L HA 0.473 4.813 4.340 -0.001 0.000 0.283 161 L C 0.378 177.362 176.870 0.190 0.000 1.013 161 L CA -0.521 54.308 54.840 -0.018 0.000 0.816 161 L CB 2.021 43.966 42.059 -0.190 0.000 1.236 161 L HN 0.633 nan 8.230 nan 0.000 0.419 162 T N -0.382 114.328 114.554 0.259 0.000 2.927 162 T HA 0.687 5.037 4.350 -0.001 0.000 0.281 162 T C -0.607 174.355 174.700 0.436 0.000 0.998 162 T CA -0.412 61.912 62.100 0.374 0.000 1.019 162 T CB 1.800 70.875 68.868 0.345 0.000 1.061 162 T HN 0.512 nan 8.240 nan 0.000 0.518 163 Y N -1.833 118.585 120.300 0.196 0.000 2.750 163 Y HA 0.696 5.246 4.550 -0.001 0.000 0.335 163 Y C -2.031 173.996 175.900 0.213 0.000 1.252 163 Y CA -1.490 56.628 58.100 0.029 0.000 1.064 163 Y CB 0.859 39.223 38.460 -0.161 0.000 1.321 163 Y HN 0.708 nan 8.280 nan 0.000 0.451 164 D N 0.937 121.401 120.400 0.108 0.000 2.502 164 D HA 0.235 4.874 4.640 -0.001 0.000 0.249 164 D C -0.033 176.264 176.300 -0.005 0.000 1.092 164 D CA -0.269 53.725 54.000 -0.009 0.000 0.839 164 D CB 2.039 42.956 40.800 0.195 0.000 1.264 164 D HN 0.866 nan 8.370 nan 0.000 0.511 165 E N 1.744 121.866 120.200 -0.131 0.000 2.219 165 E HA -0.196 4.154 4.350 -0.001 0.000 0.198 165 E C 0.790 177.426 176.600 0.061 0.000 0.998 165 E CA 1.116 57.535 56.400 0.031 0.000 0.818 165 E CB 0.351 30.038 29.700 -0.023 0.000 0.741 165 E HN 0.361 nan 8.360 nan 0.000 0.477 166 K N -0.087 120.337 120.400 0.040 0.000 2.358 166 K HA 0.235 4.555 4.320 -0.001 0.000 0.200 166 K C 0.075 176.708 176.600 0.054 0.000 1.030 166 K CA -0.005 56.306 56.287 0.039 0.000 1.097 166 K CB 0.872 33.384 32.500 0.021 0.000 0.862 166 K HN 0.016 nan 8.250 nan 0.000 0.534 167 I N 0.655 121.273 120.570 0.080 0.000 2.382 167 I HA 0.183 4.352 4.170 -0.001 0.000 0.286 167 I C 0.881 177.030 176.117 0.054 0.000 1.002 167 I CA -0.472 60.878 61.300 0.084 0.000 1.135 167 I CB 1.877 39.970 38.000 0.155 0.000 1.288 167 I HN -0.030 nan 8.210 nan 0.000 0.448 168 A N 4.019 126.861 122.820 0.037 0.000 1.898 168 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 168 A C 0.853 178.434 177.584 -0.004 0.000 1.181 168 A CA 1.378 53.427 52.037 0.020 0.000 0.620 168 A CB -0.128 18.884 19.000 0.021 0.000 0.819 168 A HN 0.696 nan 8.150 nan 0.000 0.442 169 D N -1.253 119.146 120.400 -0.001 0.000 2.440 169 D HA 0.321 4.961 4.640 -0.001 0.000 0.239 169 D C -0.009 176.262 176.300 -0.048 0.000 1.084 169 D CA -0.532 53.461 54.000 -0.011 0.000 0.843 169 D CB 0.593 41.409 40.800 0.027 0.000 1.097 169 D HN -0.005 nan 8.370 nan 0.000 0.531 170 N N 2.078 120.672 118.700 -0.176 0.000 2.520 170 N HA -0.040 4.699 4.740 -0.001 0.000 0.185 170 N C 1.285 176.805 175.510 0.018 0.000 1.068 170 N CA 0.733 53.554 53.050 -0.382 0.000 0.911 170 N CB 0.160 38.329 38.487 -0.531 0.000 0.961 170 N HN 0.483 nan 8.380 nan 0.000 0.446 171 A N -0.136 122.731 122.820 0.079 0.000 2.218 171 A HA 0.110 4.429 4.320 -0.001 0.000 0.209 171 A C 0.997 178.747 177.584 0.276 0.000 1.168 171 A CA -0.087 52.056 52.037 0.176 0.000 0.804 171 A CB -0.333 18.730 19.000 0.105 0.000 0.834 171 A HN 0.293 nan 8.150 nan 0.000 0.482 172 S N -0.165 115.668 115.700 0.221 0.000 2.593 172 S HA 0.307 4.777 4.470 -0.001 0.000 0.269 172 S C -1.534 173.135 174.600 0.114 0.000 1.334 172 S CA -0.776 57.536 58.200 0.186 0.000 1.015 172 S CB 0.660 63.928 63.200 0.114 0.000 0.912 172 S HN 0.149 nan 8.310 nan 0.000 0.541 173 P HA -0.013 nan 4.420 nan 0.000 0.221 173 P C 0.824 177.960 177.300 -0.274 0.000 1.150 173 P CA 0.959 63.718 63.100 -0.569 0.000 0.800 173 P CB -0.004 31.329 31.700 -0.612 0.000 0.787 174 E N -0.793 119.351 120.200 -0.094 0.000 2.077 174 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 174 E C 1.727 178.344 176.600 0.028 0.000 0.989 174 E CA 1.006 57.386 56.400 -0.034 0.000 0.800 174 E CB -1.067 28.643 29.700 0.016 0.000 0.746 174 E HN 0.223 nan 8.360 nan 0.000 0.452 175 F N 0.668 120.603 119.950 -0.025 0.000 2.206 175 F HA 0.011 4.538 4.527 -0.001 0.000 0.298 175 F C 2.085 177.908 175.800 0.038 0.000 1.090 175 F CA 1.097 59.108 58.000 0.018 0.000 1.323 175 F CB -0.379 38.652 39.000 0.051 0.000 1.028 175 F HN 0.016 nan 8.300 nan 0.000 0.492 176 A N 0.448 123.295 122.820 0.045 0.000 1.940 176 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 176 A C 2.216 179.842 177.584 0.069 0.000 1.176 176 A CA 1.964 54.039 52.037 0.063 0.000 0.631 176 A CB -0.717 18.355 19.000 0.120 0.000 0.814 176 A HN 0.472 nan 8.150 nan 0.000 0.446 177 K N -0.495 119.889 120.400 -0.026 0.000 2.209 177 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 177 K C 1.503 178.084 176.600 -0.032 0.000 1.048 177 K CA 1.545 57.858 56.287 0.042 0.000 0.940 177 K CB -0.207 32.244 32.500 -0.082 0.000 0.729 177 K HN 0.589 nan 8.250 nan 0.000 0.451 178 V N -2.253 117.539 119.914 -0.203 0.000 3.578 178 V HA 0.135 4.255 4.120 -0.001 0.000 0.290 178 V C 1.801 177.690 176.094 -0.343 0.000 1.376 178 V CA 0.095 62.258 62.300 -0.228 0.000 1.083 178 V CB 0.096 31.797 31.823 -0.203 0.000 0.911 178 V HN 0.065 nan 8.190 nan 0.000 0.433 179 K N 1.598 121.694 120.400 -0.508 0.000 2.032 179 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 179 K C 2.171 178.630 176.600 -0.235 0.000 1.048 179 K CA 2.026 58.008 56.287 -0.508 0.000 0.927 179 K CB -0.436 31.845 32.500 -0.365 0.000 0.712 179 K HN 0.568 nan 8.250 nan 0.000 0.441 180 A N 0.465 123.164 122.820 -0.202 0.000 1.902 180 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 180 A C 1.973 179.504 177.584 -0.090 0.000 1.181 180 A CA 2.029 53.964 52.037 -0.170 0.000 0.623 180 A CB -1.004 17.876 19.000 -0.200 0.000 0.818 180 A HN 0.663 nan 8.150 nan 0.000 0.443 181 H N 0.088 119.076 119.070 -0.136 0.000 2.319 181 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 181 H C 1.951 177.240 175.328 -0.066 0.000 1.092 181 H CA 2.251 58.243 56.048 -0.093 0.000 1.302 181 H CB 0.067 29.776 29.762 -0.089 0.000 1.373 181 H HN 0.257 nan 8.280 nan 0.000 0.497 182 K N 0.009 120.336 120.400 -0.122 0.000 2.026 182 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 182 K C 2.420 178.992 176.600 -0.046 0.000 1.048 182 K CA 1.208 57.442 56.287 -0.089 0.000 0.929 182 K CB -0.679 31.833 32.500 0.020 0.000 0.713 182 K HN 0.251 nan 8.250 nan 0.000 0.439 183 V N 2.639 122.527 119.914 -0.044 0.000 2.244 183 V HA -0.235 3.884 4.120 -0.001 0.000 0.244 183 V C 1.983 178.039 176.094 -0.063 0.000 1.042 183 V CA 1.818 64.103 62.300 -0.025 0.000 1.006 183 V CB -0.543 31.255 31.823 -0.043 0.000 0.641 183 V HN 0.290 nan 8.190 nan 0.000 0.446 184 N N -0.057 118.580 118.700 -0.105 0.000 2.142 184 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 184 N C 1.806 177.250 175.510 -0.110 0.000 1.023 184 N CA 1.117 54.100 53.050 -0.111 0.000 0.852 184 N CB -0.329 38.095 38.487 -0.104 0.000 0.998 184 N HN 0.471 nan 8.380 nan 0.000 0.424 185 E N 1.050 121.155 120.200 -0.159 0.000 2.106 185 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 185 E C 0.957 177.516 176.600 -0.067 0.000 0.984 185 E CA 0.220 56.527 56.400 -0.155 0.000 0.806 185 E CB -0.305 29.204 29.700 -0.318 0.000 0.750 185 E HN 0.299 nan 8.360 nan 0.000 0.458 189 V N 1.339 121.133 119.914 -0.200 0.000 2.261 189 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 189 V C 1.653 177.408 176.094 -0.564 0.000 1.047 189 V CA 2.041 64.081 62.300 -0.433 0.000 1.015 189 V CB -0.437 30.922 31.823 -0.773 0.000 0.642 189 V HN 0.169 nan 8.190 nan 0.000 0.446 190 F N -0.022 119.747 119.950 -0.303 0.000 2.797 190 F HA 0.097 4.623 4.527 -0.001 0.000 0.302 190 F C 2.270 178.027 175.800 -0.071 0.000 1.130 190 F CA 0.450 58.227 58.000 -0.371 0.000 1.387 190 F CB -0.418 38.279 39.000 -0.503 0.000 1.107 190 F HN -0.001 nan 8.300 nan 0.000 0.577 191 S N -0.749 114.996 115.700 0.075 0.000 2.522 191 S HA -0.027 4.443 4.470 -0.001 0.000 0.227 191 S C 0.843 175.516 174.600 0.123 0.000 0.986 191 S CA 0.143 58.391 58.200 0.079 0.000 0.929 191 S CB -0.251 62.965 63.200 0.026 0.000 0.769 191 S HN 0.217 nan 8.310 nan 0.000 0.529 192 K N 2.035 122.548 120.400 0.188 0.000 2.484 192 K HA 0.001 4.321 4.320 -0.001 0.000 0.280 192 K C 1.136 177.811 176.600 0.126 0.000 1.013 192 K CA -0.029 56.346 56.287 0.147 0.000 1.029 192 K CB 0.392 32.979 32.500 0.146 0.000 0.902 192 K HN 0.224 nan 8.250 nan 0.000 0.481 193 E N 3.668 123.886 120.200 0.030 0.000 2.147 193 E HA -0.306 4.043 4.350 -0.001 0.000 0.199 193 E C 1.679 178.256 176.600 -0.038 0.000 1.005 193 E CA 1.592 57.999 56.400 0.012 0.000 0.810 193 E CB 0.140 29.834 29.700 -0.009 0.000 0.736 193 E HN 0.549 nan 8.360 nan 0.000 0.460 194 R N -0.508 119.878 120.500 -0.189 0.000 2.193 194 R HA -0.137 4.202 4.340 -0.001 0.000 0.229 194 R C 1.575 177.662 176.300 -0.355 0.000 1.110 194 R CA 1.551 57.449 56.100 -0.336 0.000 0.988 194 R CB -0.561 29.431 30.300 -0.513 0.000 0.871 194 R HN 0.191 nan 8.270 nan 0.000 0.458 195 F N 1.022 121.028 119.950 0.094 0.000 2.743 195 F HA 0.307 4.833 4.527 -0.001 0.000 0.297 195 F C 1.628 177.574 175.800 0.244 0.000 1.131 195 F CA 0.536 58.647 58.000 0.185 0.000 1.426 195 F CB 0.262 39.416 39.000 0.257 0.000 1.116 195 F HN 0.281 nan 8.300 nan 0.000 0.583 196 G N 1.387 110.353 108.800 0.277 0.000 2.283 196 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.280 196 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.280 196 G C 0.030 175.138 174.900 0.347 0.000 1.029 196 G CA 0.141 45.392 45.100 0.251 0.000 0.840 196 G HN 0.170 nan 8.290 nan 0.000 0.505 197 V N 0.494 120.543 119.914 0.225 0.000 2.530 197 V HA 0.216 4.335 4.120 -0.001 0.000 0.282 197 V C 1.153 177.216 176.094 -0.052 0.000 1.048 197 V CA 0.232 62.509 62.300 -0.038 0.000 0.997 197 V CB 1.442 33.154 31.823 -0.185 0.000 0.987 197 V HN 0.348 nan 8.190 nan 0.000 0.477 198 D N 2.732 123.067 120.400 -0.109 0.000 2.259 198 D HA 0.095 4.734 4.640 -0.001 0.000 0.216 198 D C 0.131 176.240 176.300 -0.319 0.000 0.961 198 D CA 1.106 55.011 54.000 -0.157 0.000 0.878 198 D CB 0.959 41.699 40.800 -0.100 0.000 1.009 198 D HN 0.374 nan 8.370 nan 0.000 0.490 199 V N 1.757 121.373 119.914 -0.496 0.000 2.686 199 V HA 0.291 4.411 4.120 -0.001 0.000 0.306 199 V C -0.334 175.506 176.094 -0.424 0.000 1.065 199 V CA -0.741 61.202 62.300 -0.595 0.000 0.894 199 V CB 2.682 33.768 31.823 -1.228 0.000 1.004 199 V HN -0.035 nan 8.190 nan 0.000 0.424 200 L N 4.252 125.347 121.223 -0.214 0.000 2.290 200 L HA 0.508 4.847 4.340 -0.001 0.000 0.284 200 L C 0.259 177.115 176.870 -0.024 0.000 1.078 200 L CA -0.122 54.648 54.840 -0.116 0.000 0.815 200 L CB 0.944 42.974 42.059 -0.049 0.000 1.162 200 L HN 0.591 nan 8.230 nan 0.000 0.435 201 K N 4.697 125.095 120.400 -0.003 0.000 2.316 201 K HA 0.574 4.894 4.320 -0.001 0.000 0.267 201 K C -0.980 175.675 176.600 0.091 0.000 1.025 201 K CA -0.527 55.814 56.287 0.090 0.000 0.896 201 K CB 1.138 33.715 32.500 0.127 0.000 1.124 201 K HN 0.476 nan 8.250 nan 0.000 0.451 202 V N 0.115 120.132 119.914 0.172 0.000 3.102 202 V HA 0.517 4.636 4.120 -0.001 0.000 0.312 202 V C -0.513 175.736 176.094 0.258 0.000 1.135 202 V CA -1.157 61.245 62.300 0.169 0.000 1.022 202 V CB 1.650 33.553 31.823 0.134 0.000 1.056 202 V HN 0.753 nan 8.190 nan 0.000 0.436 203 E N 0.987 121.287 120.200 0.167 0.000 2.374 203 E HA 0.447 4.796 4.350 -0.001 0.000 0.260 203 E C -0.080 176.568 176.600 0.081 0.000 1.101 203 E CA -0.508 55.968 56.400 0.128 0.000 0.907 203 E CB 1.612 31.366 29.700 0.090 0.000 1.014 203 E HN 0.903 nan 8.360 nan 0.000 0.427 204 V N 0.316 120.169 119.914 -0.103 0.000 2.843 204 V HA 0.082 4.202 4.120 -0.001 0.000 0.305 204 V C -1.735 174.166 176.094 -0.321 0.000 1.065 204 V CA -1.158 60.928 62.300 -0.356 0.000 1.116 204 V CB 0.472 32.047 31.823 -0.413 0.000 0.968 204 V HN 0.672 nan 8.190 nan 0.000 0.487 205 P HA 0.193 nan 4.420 nan 0.000 0.255 205 P C -0.205 176.840 177.300 -0.424 0.000 1.357 205 P CA 0.183 63.044 63.100 -0.398 0.000 0.839 205 P CB 0.138 31.590 31.700 -0.413 0.000 1.356 206 V N -0.268 119.389 119.914 -0.428 0.000 2.841 206 V HA 0.346 4.466 4.120 -0.001 0.000 0.310 206 V C 0.126 176.132 176.094 -0.147 0.000 1.090 206 V CA -0.952 61.141 62.300 -0.346 0.000 0.930 206 V CB 2.142 33.724 31.823 -0.403 0.000 1.014 206 V HN -0.018 nan 8.190 nan 0.000 0.425 210 F N 1.430 121.433 119.950 0.088 0.000 2.653 210 F HA 0.205 4.731 4.527 -0.001 0.000 0.304 210 F C 0.534 176.414 175.800 0.133 0.000 1.092 210 F CA -0.385 57.666 58.000 0.085 0.000 1.279 210 F CB 1.180 40.216 39.000 0.060 0.000 1.044 210 F HN -0.297 nan 8.300 nan 0.000 0.564 211 V N 0.894 120.958 119.914 0.250 0.000 2.465 211 V HA 0.115 4.235 4.120 -0.001 0.000 0.279 211 V C 0.266 176.498 176.094 0.229 0.000 1.045 211 V CA -0.886 61.550 62.300 0.227 0.000 0.938 211 V CB 1.256 33.086 31.823 0.012 0.000 0.986 211 V HN 0.035 nan 8.190 nan 0.000 0.467 212 E N 3.614 123.936 120.200 0.203 0.000 2.529 212 E HA 0.281 4.630 4.350 -0.001 0.000 0.259 212 E C 1.158 177.859 176.600 0.168 0.000 0.966 212 E CA 1.413 57.907 56.400 0.156 0.000 0.937 212 E CB 0.145 29.924 29.700 0.131 0.000 0.923 212 E HN 0.949 nan 8.360 nan 0.000 0.468 213 G N 3.670 112.516 108.800 0.076 0.000 2.358 213 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.224 213 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.224 213 G C 0.836 175.625 174.900 -0.185 0.000 1.073 213 G CA 0.200 45.268 45.100 -0.053 0.000 0.635 213 G HN 0.496 nan 8.290 nan 0.000 0.509 214 F N 2.220 122.145 119.950 -0.043 0.000 2.446 214 F HA 0.644 5.170 4.527 -0.001 0.000 0.292 214 F C 2.118 177.878 175.800 -0.067 0.000 1.096 214 F CA 0.614 58.575 58.000 -0.066 0.000 1.438 214 F CB 0.021 38.959 39.000 -0.104 0.000 1.107 214 F HN 0.400 nan 8.300 nan 0.000 0.546 215 A N 0.523 123.419 122.820 0.127 0.000 2.488 215 A HA 0.089 4.408 4.320 -0.001 0.000 0.249 215 A C 0.785 178.372 177.584 0.005 0.000 1.083 215 A CA -0.126 51.933 52.037 0.036 0.000 0.768 215 A CB -0.016 19.023 19.000 0.066 0.000 1.017 215 A HN 0.226 nan 8.150 nan 0.000 0.496 216 D N 1.790 122.173 120.400 -0.028 0.000 2.346 216 D HA 0.136 4.776 4.640 -0.001 0.000 0.206 216 D C 1.247 177.542 176.300 -0.008 0.000 1.001 216 D CA 1.405 55.392 54.000 -0.021 0.000 0.871 216 D CB 0.538 41.319 40.800 -0.032 0.000 0.943 216 D HN 0.651 nan 8.370 nan 0.000 0.518 217 G N 0.428 109.225 108.800 -0.006 0.000 3.247 217 G HA2 0.244 4.204 3.960 -0.001 0.000 0.163 217 G HA3 0.244 4.204 3.960 -0.001 0.000 0.163 217 G C -0.460 174.487 174.900 0.079 0.000 1.206 217 G CA -0.476 44.645 45.100 0.035 0.000 0.918 217 G HN 0.117 nan 8.290 nan 0.000 0.625 218 E N -0.465 119.821 120.200 0.142 0.000 2.413 218 E HA 0.313 4.662 4.350 -0.001 0.000 0.263 218 E C -0.943 175.778 176.600 0.201 0.000 1.015 218 E CA -0.382 56.102 56.400 0.141 0.000 0.916 218 E CB 1.239 31.004 29.700 0.108 0.000 0.947 218 E HN 0.054 nan 8.360 nan 0.000 0.440 219 V N 5.512 125.484 119.914 0.097 0.000 2.370 219 V HA 0.106 4.225 4.120 -0.001 0.000 0.283 219 V C 0.814 176.883 176.094 -0.041 0.000 1.023 219 V CA -0.453 61.897 62.300 0.084 0.000 0.857 219 V CB 1.045 32.904 31.823 0.059 0.000 0.985 219 V HN 0.775 nan 8.190 nan 0.000 0.443 220 L N 3.931 125.061 121.223 -0.154 0.000 2.425 220 L HA 0.407 4.747 4.340 -0.001 0.000 0.215 220 L C -0.092 176.355 176.870 -0.705 0.000 1.065 220 L CA 0.799 55.287 54.840 -0.587 0.000 0.842 220 L CB 0.191 41.611 42.059 -1.063 0.000 1.033 220 L HN 0.424 nan 8.230 nan 0.000 0.474 221 F N -0.393 119.595 119.950 0.064 0.000 2.551 221 F HA 0.355 4.882 4.527 -0.001 0.000 0.316 221 F C 0.726 176.569 175.800 0.072 0.000 1.089 221 F CA -1.162 56.871 58.000 0.054 0.000 0.915 221 F CB 1.674 40.701 39.000 0.046 0.000 1.186 221 F HN -0.228 nan 8.300 nan 0.000 0.456 222 T N -1.569 113.149 114.554 0.273 0.000 2.828 222 T HA 0.242 4.591 4.350 -0.001 0.000 0.290 222 T C 0.963 175.807 174.700 0.241 0.000 1.019 222 T CA -0.687 61.537 62.100 0.207 0.000 1.031 222 T CB 1.151 70.115 68.868 0.160 0.000 1.001 222 T HN 0.702 nan 8.240 nan 0.000 0.531 223 K N 0.153 120.698 120.400 0.241 0.000 2.103 223 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 223 K C 2.225 179.044 176.600 0.364 0.000 1.048 223 K CA 1.588 58.079 56.287 0.340 0.000 0.930 223 K CB -0.164 32.559 32.500 0.372 0.000 0.716 223 K HN 0.702 nan 8.250 nan 0.000 0.444 224 E N 1.605 121.946 120.200 0.234 0.000 2.072 224 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 224 E C 1.520 178.219 176.600 0.165 0.000 0.985 224 E CA 1.507 58.011 56.400 0.173 0.000 0.801 224 E CB 0.046 29.817 29.700 0.118 0.000 0.750 224 E HN 0.272 nan 8.360 nan 0.000 0.452 225 E N -0.246 120.053 120.200 0.165 0.000 2.077 225 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 225 E C 1.992 178.635 176.600 0.072 0.000 0.989 225 E CA 1.101 57.576 56.400 0.124 0.000 0.800 225 E CB -0.214 29.598 29.700 0.186 0.000 0.746 225 E HN 0.372 nan 8.360 nan 0.000 0.452 226 A N 1.381 124.283 122.820 0.135 0.000 1.902 226 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 226 A C 2.398 180.231 177.584 0.414 0.000 1.181 226 A CA 1.632 53.745 52.037 0.127 0.000 0.623 226 A CB -0.711 18.347 19.000 0.097 0.000 0.818 226 A HN 0.299 nan 8.150 nan 0.000 0.443 227 A N -0.963 122.153 122.820 0.493 0.000 1.908 227 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 227 A C 2.152 179.868 177.584 0.219 0.000 1.181 227 A CA 2.247 54.467 52.037 0.305 0.000 0.627 227 A CB -0.543 18.486 19.000 0.049 0.000 0.818 227 A HN 0.529 nan 8.150 nan 0.000 0.445 228 Q N -0.188 119.697 119.800 0.141 0.000 2.124 228 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 228 Q C 2.056 178.090 176.000 0.057 0.000 0.977 228 Q CA 2.094 57.947 55.803 0.084 0.000 0.850 228 Q CB -0.667 28.104 28.738 0.054 0.000 0.901 228 Q HN 0.573 nan 8.270 nan 0.000 0.429 229 A N -0.718 122.104 122.820 0.003 0.000 1.940 229 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 229 A C 1.877 179.398 177.584 -0.104 0.000 1.176 229 A CA 1.419 53.386 52.037 -0.116 0.000 0.631 229 A CB -0.898 17.933 19.000 -0.282 0.000 0.814 229 A HN 0.457 nan 8.150 nan 0.000 0.446 230 F N -0.128 119.841 119.950 0.031 0.000 2.102 230 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 230 F C 2.591 178.439 175.800 0.079 0.000 1.105 230 F CA 1.784 59.830 58.000 0.078 0.000 1.239 230 F CB -0.310 38.751 39.000 0.102 0.000 0.991 230 F HN 0.109 nan 8.300 nan 0.000 0.474 231 R N 0.127 120.764 120.500 0.229 0.000 2.081 231 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 231 R C 1.757 178.110 176.300 0.087 0.000 1.131 231 R CA 1.609 57.793 56.100 0.140 0.000 0.960 231 R CB -0.600 29.756 30.300 0.093 0.000 0.856 231 R HN 0.242 nan 8.270 nan 0.000 0.436 232 D N 0.452 120.881 120.400 0.049 0.000 2.117 232 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 232 D C 1.856 178.147 176.300 -0.016 0.000 0.987 232 D CA 1.080 55.085 54.000 0.008 0.000 0.829 232 D CB -0.204 40.587 40.800 -0.016 0.000 0.961 232 D HN 0.290 nan 8.370 nan 0.000 0.460 233 Q N 0.377 120.163 119.800 -0.024 0.000 2.030 233 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 233 Q C 1.988 177.933 176.000 -0.092 0.000 0.986 233 Q CA 1.762 57.519 55.803 -0.076 0.000 0.843 233 Q CB 0.010 28.716 28.738 -0.054 0.000 0.904 233 Q HN 0.043 nan 8.270 nan 0.000 0.420 234 E N 0.263 120.500 120.200 0.061 0.000 2.130 234 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 234 E C 1.313 177.951 176.600 0.062 0.000 0.998 234 E CA 1.712 58.192 56.400 0.134 0.000 0.806 234 E CB -0.360 29.476 29.700 0.227 0.000 0.738 234 E HN 0.441 nan 8.360 nan 0.000 0.459 235 A N -0.556 122.285 122.820 0.035 0.000 2.238 235 A HA 0.110 4.429 4.320 -0.001 0.000 0.208 235 A C 1.969 179.547 177.584 -0.010 0.000 1.177 235 A CA 0.797 52.846 52.037 0.021 0.000 0.804 235 A CB -0.162 18.852 19.000 0.023 0.000 0.823 235 A HN 0.193 nan 8.150 nan 0.000 0.482 236 S N -1.046 114.624 115.700 -0.050 0.000 2.528 236 S HA 0.127 4.597 4.470 -0.001 0.000 0.219 236 S C 0.588 175.149 174.600 -0.066 0.000 0.985 236 S CA 0.863 59.022 58.200 -0.070 0.000 0.914 236 S CB 0.065 63.200 63.200 -0.108 0.000 0.776 236 S HN 0.600 nan 8.310 nan 0.000 0.526 237 T N 0.115 114.637 114.554 -0.054 0.000 2.942 237 T HA 0.251 4.601 4.350 -0.001 0.000 0.327 237 T C -1.421 173.302 174.700 0.037 0.000 1.360 237 T CA -0.580 61.507 62.100 -0.023 0.000 1.055 237 T CB 1.493 70.325 68.868 -0.061 0.000 1.261 237 T HN -0.225 nan 8.240 nan 0.000 0.485 238 D N 2.171 122.598 120.400 0.045 0.000 2.369 238 D HA 0.265 4.905 4.640 -0.001 0.000 0.211 238 D C 0.717 177.062 176.300 0.075 0.000 1.077 238 D CA 0.171 54.209 54.000 0.064 0.000 0.842 238 D CB 0.343 41.170 40.800 0.045 0.000 0.947 238 D HN 0.432 nan 8.370 nan 0.000 0.509 239 L N 1.808 123.073 121.223 0.069 0.000 2.436 239 L HA 0.219 4.558 4.340 -0.001 0.000 0.265 239 L C -2.012 174.921 176.870 0.105 0.000 1.168 239 L CA -1.652 53.219 54.840 0.052 0.000 0.815 239 L CB 0.302 42.368 42.059 0.012 0.000 1.109 239 L HN -0.273 nan 8.230 nan 0.000 0.462 240 P HA 0.024 nan 4.420 nan 0.000 0.266 240 P C -1.521 175.814 177.300 0.058 0.000 1.195 240 P CA 0.356 63.471 63.100 0.023 0.000 0.768 240 P CB 0.185 31.838 31.700 -0.078 0.000 0.838 241 Y N 2.042 122.306 120.300 -0.060 0.000 2.553 241 Y HA 0.804 5.353 4.550 -0.001 0.000 0.347 241 Y C -0.677 175.179 175.900 -0.073 0.000 1.019 241 Y CA -1.780 56.268 58.100 -0.086 0.000 1.032 241 Y CB 1.217 39.634 38.460 -0.071 0.000 1.284 241 Y HN 0.339 nan 8.280 nan 0.000 0.466 242 I N -0.340 120.247 120.570 0.029 0.000 2.828 242 I HA 0.601 4.771 4.170 -0.001 0.000 0.302 242 I C -1.748 174.426 176.117 0.095 0.000 1.101 242 I CA -1.484 59.825 61.300 0.017 0.000 1.031 242 I CB 2.622 40.707 38.000 0.141 0.000 1.231 242 I HN 0.749 nan 8.210 nan 0.000 0.427 243 Y N 3.539 124.002 120.300 0.273 0.000 2.310 243 Y HA 0.529 5.079 4.550 -0.001 0.000 0.326 243 Y C 0.163 176.233 175.900 0.283 0.000 1.151 243 Y CA -1.168 57.089 58.100 0.261 0.000 1.195 243 Y CB 1.756 40.338 38.460 0.203 0.000 1.210 243 Y HN 0.477 nan 8.280 nan 0.000 0.483 244 L N 0.050 121.499 121.223 0.377 0.000 2.379 244 L HA 0.530 4.869 4.340 -0.001 0.000 0.269 244 L C 0.770 177.662 176.870 0.037 0.000 1.084 244 L CA -0.247 54.692 54.840 0.164 0.000 0.802 244 L CB 1.360 43.479 42.059 0.099 0.000 1.175 244 L HN 0.619 nan 8.230 nan 0.000 0.448 245 S N 0.717 116.216 115.700 -0.335 0.000 2.503 245 S HA 0.494 4.964 4.470 -0.001 0.000 0.215 245 S C 1.230 175.653 174.600 -0.295 0.000 1.003 245 S CA 0.128 57.926 58.200 -0.669 0.000 0.910 245 S CB -0.296 62.087 63.200 -1.362 0.000 0.790 245 S HN 1.628 nan 8.310 nan 0.000 0.514 246 A N 1.559 124.274 122.820 -0.175 0.000 5.308 246 A HA -0.151 4.168 4.320 -0.001 0.000 0.321 246 A C 1.614 179.112 177.584 -0.142 0.000 1.849 246 A CA 1.229 53.205 52.037 -0.101 0.000 0.713 246 A CB -2.028 16.951 19.000 -0.034 0.000 1.360 246 A HN 1.483 nan 8.150 nan 0.000 0.384 247 G N -0.768 107.971 108.800 -0.100 0.000 3.233 247 G HA2 0.512 4.472 3.960 -0.001 0.000 0.234 247 G HA3 0.512 4.472 3.960 -0.001 0.000 0.234 247 G C 0.628 175.460 174.900 -0.112 0.000 1.137 247 G CA 1.401 46.433 45.100 -0.112 0.000 0.763 247 G HN 2.089 nan 8.290 nan 0.000 0.549 248 V N 0.153 120.003 119.914 -0.106 0.000 3.051 248 V HA 0.614 4.734 4.120 -0.001 0.000 0.306 248 V C 0.658 176.707 176.094 -0.074 0.000 1.083 248 V CA -0.557 61.707 62.300 -0.059 0.000 1.104 248 V CB 1.012 32.842 31.823 0.012 0.000 1.027 248 V HN 0.306 nan 8.190 nan 0.000 0.483 249 S N 3.186 118.870 115.700 -0.026 0.000 2.584 249 S HA 0.455 4.924 4.470 -0.001 0.000 0.270 249 S C 1.407 176.023 174.600 0.026 0.000 1.346 249 S CA -0.013 58.176 58.200 -0.017 0.000 1.018 249 S CB 0.970 64.172 63.200 0.004 0.000 0.899 249 S HN 1.908 nan 8.310 nan 0.000 0.542 250 A N 1.964 124.794 122.820 0.017 0.000 1.917 250 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 250 A C 2.147 179.795 177.584 0.106 0.000 1.182 250 A CA 2.200 54.277 52.037 0.066 0.000 0.633 250 A CB -1.027 17.991 19.000 0.030 0.000 0.819 250 A HN 0.871 nan 8.150 nan 0.000 0.448 251 K N -0.676 119.763 120.400 0.066 0.000 2.025 251 K HA -0.041 4.278 4.320 -0.001 0.000 0.207 251 K C 1.773 178.426 176.600 0.088 0.000 1.049 251 K CA 1.301 57.624 56.287 0.061 0.000 0.933 251 K CB -0.543 31.979 32.500 0.035 0.000 0.714 251 K HN 0.324 nan 8.250 nan 0.000 0.438 252 L N 0.207 121.489 121.223 0.098 0.000 2.046 252 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 252 L C 2.012 178.959 176.870 0.129 0.000 1.077 252 L CA 1.660 56.571 54.840 0.117 0.000 0.747 252 L CB -0.714 41.398 42.059 0.090 0.000 0.896 252 L HN 0.310 nan 8.230 nan 0.000 0.432 253 F N -0.083 119.857 119.950 -0.017 0.000 2.095 253 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 253 F C 2.517 178.310 175.800 -0.011 0.000 1.104 253 F CA 1.874 59.856 58.000 -0.031 0.000 1.232 253 F CB -0.047 38.935 39.000 -0.031 0.000 0.987 253 F HN 0.187 nan 8.300 nan 0.000 0.475 254 Q N 0.028 119.836 119.800 0.014 0.000 2.096 254 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 254 Q C 1.791 177.760 176.000 -0.052 0.000 0.982 254 Q CA 1.904 57.672 55.803 -0.058 0.000 0.850 254 Q CB -0.285 28.466 28.738 0.021 0.000 0.901 254 Q HN 0.404 nan 8.270 nan 0.000 0.422 255 D N -0.376 120.040 120.400 0.028 0.000 2.144 255 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 255 D C 1.850 178.193 176.300 0.072 0.000 0.984 255 D CA 1.426 55.493 54.000 0.111 0.000 0.834 255 D CB -0.307 40.645 40.800 0.253 0.000 0.955 255 D HN 0.206 nan 8.370 nan 0.000 0.465 256 T N 1.313 115.826 114.554 -0.069 0.000 2.708 256 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 256 T C 2.227 176.765 174.700 -0.271 0.000 1.037 256 T CA 0.584 62.569 62.100 -0.192 0.000 1.146 256 T CB -0.286 68.447 68.868 -0.226 0.000 0.865 256 T HN 0.137 nan 8.240 nan 0.000 0.435 257 L N 0.748 121.751 121.223 -0.367 0.000 2.012 257 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 257 L C 2.701 179.510 176.870 -0.101 0.000 1.073 257 L CA 1.069 55.704 54.840 -0.342 0.000 0.748 257 L CB -0.930 40.945 42.059 -0.306 0.000 0.891 257 L HN 0.153 nan 8.230 nan 0.000 0.431 258 V N -0.413 119.480 119.914 -0.036 0.000 2.343 258 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 258 V C 2.255 178.343 176.094 -0.010 0.000 1.051 258 V CA 2.010 64.320 62.300 0.016 0.000 1.036 258 V CB -0.615 31.236 31.823 0.046 0.000 0.654 258 V HN 0.320 nan 8.190 nan 0.000 0.451 259 F N 1.196 121.049 119.950 -0.162 0.000 2.134 259 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 259 F C 2.300 177.811 175.800 -0.482 0.000 1.097 259 F CA 1.352 59.214 58.000 -0.230 0.000 1.264 259 F CB -0.456 38.417 39.000 -0.213 0.000 1.001 259 F HN 0.075 nan 8.300 nan 0.000 0.479 260 A N 0.497 122.960 122.820 -0.596 0.000 1.883 260 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 260 A C 2.413 179.819 177.584 -0.296 0.000 1.186 260 A CA 2.132 53.634 52.037 -0.891 0.000 0.624 260 A CB -1.633 16.997 19.000 -0.617 0.000 0.822 260 A HN 0.503 nan 8.150 nan 0.000 0.444 261 A N -0.356 122.431 122.820 -0.056 0.000 1.902 261 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 261 A C 1.898 179.424 177.584 -0.097 0.000 1.181 261 A CA 1.682 53.731 52.037 0.020 0.000 0.623 261 A CB -0.574 18.472 19.000 0.075 0.000 0.818 261 A HN 0.647 nan 8.150 nan 0.000 0.443 262 E N -0.026 120.065 120.200 -0.182 0.000 2.153 262 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 262 E C 2.111 178.559 176.600 -0.254 0.000 0.988 262 E CA 1.248 57.525 56.400 -0.205 0.000 0.811 262 E CB -0.124 29.438 29.700 -0.231 0.000 0.746 262 E HN 0.563 nan 8.360 nan 0.000 0.466 263 S N -0.903 114.570 115.700 -0.378 0.000 2.453 263 S HA 0.023 4.493 4.470 -0.001 0.000 0.231 263 S C 1.420 175.962 174.600 -0.096 0.000 1.005 263 S CA 0.789 58.812 58.200 -0.296 0.000 0.949 263 S CB 0.452 63.423 63.200 -0.382 0.000 0.774 263 S HN 0.529 nan 8.310 nan 0.000 0.510 264 G N 0.665 109.432 108.800 -0.054 0.000 2.148 264 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.157 264 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.157 264 G C 0.003 174.965 174.900 0.103 0.000 1.012 264 G CA -0.287 44.825 45.100 0.020 0.000 0.677 264 G HN 0.743 nan 8.290 nan 0.000 0.506 265 A N -0.128 122.790 122.820 0.162 0.000 2.401 265 A HA 0.731 5.050 4.320 -0.001 0.000 0.259 265 A C 0.566 178.296 177.584 0.244 0.000 1.103 265 A CA 0.279 52.513 52.037 0.329 0.000 0.789 265 A CB 0.494 19.816 19.000 0.536 0.000 1.035 265 A HN 0.277 nan 8.150 nan 0.000 0.491 266 K N 2.423 122.936 120.400 0.189 0.000 3.045 266 K HA 0.281 4.601 4.320 -0.001 0.000 0.214 266 K C -0.517 175.923 176.600 -0.266 0.000 1.213 266 K CA -0.161 56.102 56.287 -0.040 0.000 1.111 266 K CB -0.277 32.212 32.500 -0.018 0.000 1.454 266 K HN 0.651 nan 8.250 nan 0.000 0.498 267 F N -1.375 118.335 119.950 -0.399 0.000 2.496 267 F HA 0.163 4.690 4.527 -0.001 0.000 0.344 267 F C 0.290 175.797 175.800 -0.488 0.000 1.155 267 F CA -0.287 57.197 58.000 -0.860 0.000 1.302 267 F CB 0.549 39.064 39.000 -0.810 0.000 1.159 267 F HN 0.098 nan 8.300 nan 0.000 0.595 268 N N 0.952 119.389 118.700 -0.439 0.000 2.214 268 N HA 0.502 5.241 4.740 -0.001 0.000 0.214 268 N C 0.140 175.628 175.510 -0.036 0.000 1.132 268 N CA 0.113 53.027 53.050 -0.227 0.000 0.856 268 N CB 1.029 39.484 38.487 -0.053 0.000 1.020 268 N HN 1.101 nan 8.380 nan 0.000 0.509 269 G N -0.347 108.504 108.800 0.085 0.000 2.302 269 G HA2 0.206 4.165 3.960 -0.001 0.000 0.264 269 G HA3 0.206 4.165 3.960 -0.001 0.000 0.264 269 G C -1.847 173.274 174.900 0.369 0.000 1.335 269 G CA -0.356 44.889 45.100 0.241 0.000 0.982 269 G HN 0.426 nan 8.290 nan 0.000 0.473 270 V N -2.720 117.395 119.914 0.334 0.000 3.147 270 V HA 0.866 4.986 4.120 -0.001 0.000 0.306 270 V C -0.808 175.465 176.094 0.299 0.000 1.209 270 V CA -1.057 61.473 62.300 0.384 0.000 1.023 270 V CB 1.923 34.066 31.823 0.534 0.000 1.059 270 V HN 1.130 nan 8.190 nan 0.000 0.435 271 L N 3.023 124.406 121.223 0.266 0.000 2.356 271 L HA 0.567 4.906 4.340 -0.001 0.000 0.264 271 L C -0.449 176.480 176.870 0.098 0.000 1.029 271 L CA -0.245 54.705 54.840 0.184 0.000 0.897 271 L CB 1.010 43.170 42.059 0.170 0.000 1.256 271 L HN 1.000 nan 8.230 nan 0.000 0.444 272 C N 2.962 122.309 119.300 0.078 0.000 2.295 272 C HA 0.800 5.259 4.460 -0.001 0.000 0.331 272 C C 1.165 176.113 174.990 -0.070 0.000 1.280 272 C CA -0.107 58.849 59.018 -0.105 0.000 1.746 272 C CB 0.093 27.810 27.740 -0.037 0.000 2.328 272 C HN 0.967 nan 8.230 nan 0.000 0.521 273 G N 4.220 112.895 108.800 -0.210 0.000 2.560 273 G HA2 0.179 4.138 3.960 -0.001 0.000 0.212 273 G HA3 0.179 4.138 3.960 -0.001 0.000 0.212 273 G C 1.249 175.585 174.900 -0.940 0.000 2.038 273 G CA -0.273 44.702 45.100 -0.208 0.000 0.728 273 G HN 0.683 nan 8.290 nan 0.000 0.784 274 R N 0.717 120.575 120.500 -1.069 0.000 2.117 274 R HA -0.043 4.296 4.340 -0.001 0.000 0.243 274 R C 2.841 178.613 176.300 -0.879 0.000 1.143 274 R CA 1.375 56.614 56.100 -1.436 0.000 0.968 274 R CB -0.460 29.330 30.300 -0.850 0.000 0.863 274 R HN 0.350 nan 8.270 nan 0.000 0.444 275 A N 0.429 122.919 122.820 -0.551 0.000 1.927 275 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 275 A C 2.158 179.611 177.584 -0.217 0.000 1.185 275 A CA 2.282 54.134 52.037 -0.308 0.000 0.639 275 A CB -0.920 17.933 19.000 -0.244 0.000 0.820 275 A HN 0.339 nan 8.150 nan 0.000 0.451 276 T N -0.982 113.417 114.554 -0.258 0.000 2.770 276 T HA -0.095 4.255 4.350 -0.001 0.000 0.263 276 T C 1.565 176.341 174.700 0.127 0.000 1.039 276 T CA 1.245 63.318 62.100 -0.045 0.000 1.142 276 T CB -0.302 68.588 68.868 0.036 0.000 0.868 276 T HN 0.945 nan 8.240 nan 0.000 0.435 277 W N 0.511 121.837 121.300 0.042 0.000 2.998 277 W HA 0.651 5.310 4.660 -0.001 0.000 0.336 277 W C 1.859 178.273 176.519 -0.175 0.000 1.112 277 W CA 0.148 57.508 57.345 0.026 0.000 1.682 277 W CB -0.458 28.909 29.460 -0.154 0.000 1.065 277 W HN 0.186 nan 8.180 nan 0.000 0.570 278 A N 2.750 125.382 122.820 -0.314 0.000 1.927 278 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 278 A C 2.312 179.772 177.584 -0.207 0.000 1.185 278 A CA 2.876 54.759 52.037 -0.257 0.000 0.639 278 A CB -1.594 17.207 19.000 -0.332 0.000 0.820 278 A HN 0.392 nan 8.150 nan 0.000 0.451 279 G N -0.465 108.138 108.800 -0.329 0.000 2.470 279 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.220 279 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.220 279 G C 1.773 175.879 174.900 -1.324 0.000 1.121 279 G CA 1.590 46.329 45.100 -0.602 0.000 0.766 279 G HN 0.951 nan 8.290 nan 0.000 0.553 280 S N -0.143 114.687 115.700 -1.450 0.000 2.489 280 S HA 0.036 4.505 4.470 -0.001 0.000 0.228 280 S C 2.150 176.549 174.600 -0.335 0.000 0.995 280 S CA 0.886 58.523 58.200 -0.939 0.000 0.934 280 S CB 0.063 63.014 63.200 -0.415 0.000 0.771 280 S HN 0.084 nan 8.310 nan 0.000 0.522 281 V N 2.367 122.163 119.914 -0.198 0.000 2.270 281 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 281 V C 2.764 178.818 176.094 -0.067 0.000 1.043 281 V CA 2.147 64.452 62.300 0.008 0.000 1.014 281 V CB -0.705 31.195 31.823 0.128 0.000 0.645 281 V HN 0.579 nan 8.190 nan 0.000 0.447 282 K N 0.020 120.251 120.400 -0.281 0.000 2.057 282 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 282 K C 2.061 178.471 176.600 -0.316 0.000 1.049 282 K CA 1.641 57.592 56.287 -0.560 0.000 0.931 282 K CB -0.171 31.900 32.500 -0.715 0.000 0.714 282 K HN 0.308 nan 8.250 nan 0.000 0.440 283 V N 0.835 120.594 119.914 -0.257 0.000 2.295 283 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 283 V C 2.184 178.247 176.094 -0.051 0.000 1.049 283 V CA 1.985 64.198 62.300 -0.146 0.000 1.024 283 V CB -0.765 30.964 31.823 -0.157 0.000 0.648 283 V HN 0.395 nan 8.190 nan 0.000 0.447 284 Y N 0.661 120.888 120.300 -0.122 0.000 2.097 284 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 284 Y C 2.366 178.238 175.900 -0.047 0.000 1.152 284 Y CA 1.712 59.776 58.100 -0.060 0.000 1.136 284 Y CB -0.299 38.133 38.460 -0.046 0.000 0.975 284 Y HN 0.110 nan 8.280 nan 0.000 0.498 285 I N 0.506 120.931 120.570 -0.243 0.000 2.226 285 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 285 I C 2.069 178.050 176.117 -0.228 0.000 1.100 285 I CA 1.768 62.898 61.300 -0.283 0.000 1.374 285 I CB -1.151 36.820 38.000 -0.049 0.000 1.057 285 I HN 0.423 nan 8.210 nan 0.000 0.413 286 E N 0.124 120.222 120.200 -0.170 0.000 2.276 286 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 286 E C 1.178 177.716 176.600 -0.104 0.000 0.983 286 E CA 0.467 56.796 56.400 -0.119 0.000 0.861 286 E CB 0.240 29.880 29.700 -0.100 0.000 0.817 286 E HN 0.560 nan 8.360 nan 0.000 0.485 287 E N -0.248 119.888 120.200 -0.106 0.000 2.641 287 E HA 0.238 4.588 4.350 -0.001 0.000 0.224 287 E C 0.383 176.955 176.600 -0.046 0.000 0.951 287 E CA 0.104 56.471 56.400 -0.056 0.000 1.102 287 E CB 1.742 31.433 29.700 -0.016 0.000 1.091 287 E HN 0.166 nan 8.360 nan 0.000 0.507 288 G N 1.935 110.674 108.800 -0.101 0.000 2.655 288 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.680 288 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.680 288 G C -2.508 172.471 174.900 0.132 0.000 1.302 288 G CA -0.618 44.445 45.100 -0.062 0.000 0.872 288 G HN -0.116 nan 8.290 nan 0.000 0.540 289 P HA 0.002 nan 4.420 nan 0.000 0.217 289 P C 1.771 179.174 177.300 0.171 0.000 1.151 289 P CA 1.612 64.887 63.100 0.292 0.000 0.828 289 P CB 0.044 31.882 31.700 0.231 0.000 0.788 290 Q N -0.049 119.823 119.800 0.120 0.000 2.084 290 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 290 Q C 2.323 178.391 176.000 0.112 0.000 0.978 290 Q CA 1.951 57.812 55.803 0.098 0.000 0.844 290 Q CB -1.336 27.444 28.738 0.070 0.000 0.898 290 Q HN 0.171 nan 8.270 nan 0.000 0.426 291 A N 0.693 123.580 122.820 0.112 0.000 1.933 291 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 291 A C 2.262 179.954 177.584 0.179 0.000 1.175 291 A CA 1.605 53.717 52.037 0.124 0.000 0.628 291 A CB -0.936 18.117 19.000 0.088 0.000 0.814 291 A HN 0.379 nan 8.150 nan 0.000 0.444 292 A N -0.344 122.589 122.820 0.189 0.000 1.898 292 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 292 A C 2.241 179.975 177.584 0.250 0.000 1.181 292 A CA 1.628 53.792 52.037 0.212 0.000 0.620 292 A CB -0.488 18.642 19.000 0.218 0.000 0.819 292 A HN 0.548 nan 8.150 nan 0.000 0.442 293 R N -0.385 120.229 120.500 0.190 0.000 2.096 293 R HA -0.205 4.134 4.340 -0.001 0.000 0.235 293 R C 2.099 178.509 176.300 0.185 0.000 1.127 293 R CA 1.901 58.103 56.100 0.170 0.000 0.968 293 R CB -0.196 30.175 30.300 0.117 0.000 0.861 293 R HN 0.517 nan 8.270 nan 0.000 0.440 294 E N -0.261 120.045 120.200 0.176 0.000 2.072 294 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 294 E C 1.549 178.261 176.600 0.186 0.000 0.985 294 E CA 1.547 58.036 56.400 0.149 0.000 0.801 294 E CB -0.501 29.271 29.700 0.120 0.000 0.750 294 E HN 0.491 nan 8.360 nan 0.000 0.452 295 W N 0.442 121.785 121.300 0.071 0.000 2.358 295 W HA -0.143 4.516 4.660 -0.001 0.000 0.303 295 W C 1.692 178.269 176.519 0.096 0.000 1.208 295 W CA 1.660 59.050 57.345 0.075 0.000 1.274 295 W CB -0.165 29.339 29.460 0.074 0.000 1.138 295 W HN 0.115 nan 8.180 nan 0.000 0.515 296 L N 0.192 121.719 121.223 0.507 0.000 2.093 296 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 296 L C 2.587 179.568 176.870 0.184 0.000 1.085 296 L CA 1.360 56.441 54.840 0.402 0.000 0.755 296 L CB -0.736 41.555 42.059 0.387 0.000 0.904 296 L HN -0.107 nan 8.230 nan 0.000 0.435 297 R N -0.839 119.746 120.500 0.142 0.000 2.189 297 R HA -0.097 4.243 4.340 -0.001 0.000 0.218 297 R C 2.053 178.364 176.300 0.018 0.000 1.074 297 R CA 1.668 57.818 56.100 0.083 0.000 0.991 297 R CB -0.133 30.200 30.300 0.056 0.000 0.883 297 R HN 0.568 nan 8.270 nan 0.000 0.457 298 T N -2.871 111.659 114.554 -0.040 0.000 3.391 298 T HA 0.100 4.450 4.350 -0.001 0.000 0.233 298 T C 1.599 176.181 174.700 -0.195 0.000 0.960 298 T CA -0.247 61.805 62.100 -0.079 0.000 1.342 298 T CB -0.115 68.696 68.868 -0.096 0.000 1.124 298 T HN 0.017 nan 8.240 nan 0.000 0.396 299 E N 1.407 121.297 120.200 -0.516 0.000 2.072 299 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 299 E C 2.427 178.531 176.600 -0.827 0.000 0.985 299 E CA 0.920 56.844 56.400 -0.794 0.000 0.801 299 E CB -0.547 28.333 29.700 -1.367 0.000 0.750 299 E HN 0.653 nan 8.360 nan 0.000 0.452 300 G N 1.373 109.626 108.800 -0.912 0.000 2.446 300 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 300 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 300 G C 1.421 176.275 174.900 -0.076 0.000 1.168 300 G CA 0.683 45.609 45.100 -0.289 0.000 0.771 300 G HN 0.294 nan 8.290 nan 0.000 0.551 301 F N 1.657 121.496 119.950 -0.185 0.000 2.134 301 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 301 F C 2.590 178.240 175.800 -0.250 0.000 1.097 301 F CA 2.098 59.955 58.000 -0.239 0.000 1.264 301 F CB -0.046 38.768 39.000 -0.310 0.000 1.001 301 F HN 0.171 nan 8.300 nan 0.000 0.479 302 K N 0.582 120.719 120.400 -0.438 0.000 2.063 302 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 302 K C 1.883 178.260 176.600 -0.372 0.000 1.048 302 K CA 1.940 57.947 56.287 -0.467 0.000 0.928 302 K CB -0.276 32.078 32.500 -0.242 0.000 0.713 302 K HN 0.231 nan 8.250 nan 0.000 0.442 303 N N 0.938 119.485 118.700 -0.257 0.000 2.043 303 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 303 N C 1.849 177.280 175.510 -0.133 0.000 1.037 303 N CA 1.572 54.535 53.050 -0.145 0.000 0.851 303 N CB -0.248 38.202 38.487 -0.062 0.000 1.027 303 N HN 0.295 nan 8.380 nan 0.000 0.422 304 I N 0.576 121.056 120.570 -0.151 0.000 2.353 304 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 304 I C 1.810 177.817 176.117 -0.182 0.000 1.119 304 I CA 1.152 62.407 61.300 -0.076 0.000 1.417 304 I CB -0.050 37.983 38.000 0.057 0.000 1.078 304 I HN 0.006 nan 8.210 nan 0.000 0.421 305 D N 0.792 120.904 120.400 -0.481 0.000 2.097 305 D HA -0.258 4.381 4.640 -0.001 0.000 0.195 305 D C 2.053 178.188 176.300 -0.275 0.000 0.989 305 D CA 1.669 55.349 54.000 -0.533 0.000 0.827 305 D CB 0.046 40.197 40.800 -1.082 0.000 0.966 305 D HN 0.364 nan 8.370 nan 0.000 0.456 306 E N -0.682 119.370 120.200 -0.246 0.000 2.110 306 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 306 E C 2.046 178.613 176.600 -0.055 0.000 0.988 306 E CA 0.552 56.875 56.400 -0.129 0.000 0.804 306 E CB -0.129 29.504 29.700 -0.111 0.000 0.745 306 E HN 0.262 nan 8.360 nan 0.000 0.458 307 L N 1.668 122.874 121.223 -0.027 0.000 2.017 307 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 307 L C 1.576 178.476 176.870 0.050 0.000 1.073 307 L CA 1.733 56.602 54.840 0.049 0.000 0.745 307 L CB -0.443 41.682 42.059 0.111 0.000 0.894 307 L HN 0.014 nan 8.230 nan 0.000 0.432 308 N N 0.157 118.872 118.700 0.026 0.000 2.149 308 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 308 N C 1.750 177.274 175.510 0.023 0.000 1.019 308 N CA 1.556 54.632 53.050 0.042 0.000 0.857 308 N CB -0.217 38.296 38.487 0.045 0.000 0.997 308 N HN 0.482 nan 8.380 nan 0.000 0.426 309 K N 0.224 120.621 120.400 -0.006 0.000 2.057 309 K HA 0.026 4.345 4.320 -0.001 0.000 0.206 309 K C 2.000 178.603 176.600 0.004 0.000 1.050 309 K CA 0.589 56.871 56.287 -0.008 0.000 0.935 309 K CB -0.071 32.413 32.500 -0.027 0.000 0.715 309 K HN -0.062 nan 8.250 nan 0.000 0.439 310 V N 2.018 121.939 119.914 0.013 0.000 2.295 310 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 310 V C 2.207 178.331 176.094 0.051 0.000 1.049 310 V CA 1.635 63.951 62.300 0.027 0.000 1.024 310 V CB -0.467 31.370 31.823 0.023 0.000 0.648 310 V HN 0.282 nan 8.190 nan 0.000 0.447 311 L N -0.157 121.109 121.223 0.071 0.000 2.079 311 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 311 L C 2.298 179.177 176.870 0.015 0.000 1.081 311 L CA 1.588 56.478 54.840 0.083 0.000 0.752 311 L CB -0.772 41.350 42.059 0.107 0.000 0.896 311 L HN 0.343 nan 8.230 nan 0.000 0.433 312 D N 0.147 120.552 120.400 0.008 0.000 2.263 312 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 312 D C 1.898 178.179 176.300 -0.031 0.000 0.971 312 D CA 1.169 55.160 54.000 -0.016 0.000 0.867 312 D CB 0.062 40.858 40.800 -0.007 0.000 0.929 312 D HN 0.348 nan 8.370 nan 0.000 0.492 313 K N -1.014 119.375 120.400 -0.019 0.000 2.355 313 K HA 0.101 4.420 4.320 -0.001 0.000 0.198 313 K C 1.461 178.042 176.600 -0.031 0.000 1.039 313 K CA 0.584 56.857 56.287 -0.024 0.000 1.075 313 K CB 0.964 33.458 32.500 -0.010 0.000 0.870 313 K HN 0.145 nan 8.250 nan 0.000 0.540 314 T N -2.768 111.768 114.554 -0.031 0.000 3.057 314 T HA 0.294 4.644 4.350 -0.001 0.000 0.254 314 T C 0.889 175.418 174.700 -0.284 0.000 0.965 314 T CA -0.220 61.872 62.100 -0.014 0.000 0.978 314 T CB 0.110 69.097 68.868 0.198 0.000 1.169 314 T HN 0.023 nan 8.240 nan 0.000 0.489 315 A N 1.788 124.355 122.820 -0.422 0.000 2.351 315 A HA 0.688 5.008 4.320 -0.001 0.000 0.257 315 A C 0.149 177.412 177.584 -0.536 0.000 1.087 315 A CA -0.446 51.074 52.037 -0.862 0.000 0.798 315 A CB 0.310 19.005 19.000 -0.509 0.000 1.033 315 A HN 0.466 nan 8.150 nan 0.000 0.488 316 S N 2.213 117.576 115.700 -0.562 0.000 2.509 316 S HA 0.591 5.061 4.470 -0.001 0.000 0.297 316 S C -2.735 171.706 174.600 -0.266 0.000 1.118 316 S CA -1.089 56.913 58.200 -0.330 0.000 1.074 316 S CB 1.288 64.324 63.200 -0.273 0.000 1.038 316 S HN 0.555 nan 8.310 nan 0.000 0.498 317 P HA 0.037 nan 4.420 nan 0.000 0.268 317 P C 0.783 177.969 177.300 -0.190 0.000 1.205 317 P CA -0.304 62.630 63.100 -0.277 0.000 0.771 317 P CB 0.224 31.751 31.700 -0.287 0.000 0.858 318 W N 2.290 123.535 121.300 -0.091 0.000 3.047 318 W HA -0.038 4.622 4.660 -0.001 0.000 0.250 318 W C 0.599 177.090 176.519 -0.046 0.000 1.314 318 W CA 0.736 58.036 57.345 -0.075 0.000 1.540 318 W CB -1.842 27.578 29.460 -0.067 0.000 1.127 318 W HN 0.262 nan 8.180 nan 0.000 0.679 319 T N -0.606 113.813 114.554 -0.224 0.000 2.821 319 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 319 T C 1.380 176.078 174.700 -0.003 0.000 1.046 319 T CA 1.688 63.701 62.100 -0.146 0.000 1.139 319 T CB -0.612 68.037 68.868 -0.366 0.000 0.871 319 T HN 0.208 nan 8.240 nan 0.000 0.454 320 E N 1.145 121.323 120.200 -0.036 0.000 2.130 320 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 320 E C 1.039 177.665 176.600 0.043 0.000 0.998 320 E CA 0.953 57.349 56.400 -0.007 0.000 0.806 320 E CB -0.080 29.601 29.700 -0.031 0.000 0.738 320 E HN 0.498 nan 8.360 nan 0.000 0.459 321 K N 0.000 120.454 120.400 0.090 0.000 2.780 321 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 321 K CA 0.000 56.352 56.287 0.107 0.000 0.838 321 K CB 0.000 32.578 32.500 0.130 0.000 1.064 321 K HN 0.000 nan 8.250 nan 0.000 0.543